REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2c49_1_A DATA FIRST_RESID 3 DATA SEQUENCE GKMEKITCVG HTALDYIFNV EKFPEPNTSI QIPSARKYYG GAAANTAVGI DATA SEQUENCE KKLGVNSELL SCVGYDFKNS GYERYLKNLD INISKLYYSE EEETPKAWIF DATA SEQUENCE TDKDNNQITF FLWGAAKHYK ELNPPNFNTE IVHIATGDPE FNLKCAKKAY DATA SEQUENCE GNNLVSFDPG QDLPQYSKEM LLEIIEHTNF LFMNKHEFER ASNLLNFEID DATA SEQUENCE DYLERVDALI VTKGSKGSVI YTKDKKIEIP CIKAGKVIDP TGAGDSYRAG DATA SEQUENCE FLSAYVKGYD LEKCGLIGAA TASFVVEAKG CQTNLPTWDK VVERLEKHR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.927 174.900 0.044 0.000 0.946 3 G CA 0.000 45.137 45.100 0.062 0.000 0.502 4 K N 1.105 121.531 120.400 0.043 0.000 2.603 4 K HA 0.260 4.580 4.320 0.000 0.000 0.216 4 K C 0.478 177.095 176.600 0.027 0.000 1.562 4 K CA -0.429 55.876 56.287 0.030 0.000 1.012 4 K CB 0.391 32.903 32.500 0.020 0.000 1.280 4 K HN 0.424 nan 8.250 nan 0.000 0.620 5 M N 2.638 122.259 119.600 0.035 0.000 2.228 5 M HA 0.091 4.571 4.480 0.000 0.000 0.351 5 M C -0.016 176.303 176.300 0.032 0.000 1.233 5 M CA 0.397 55.715 55.300 0.030 0.000 1.129 5 M CB 0.929 33.552 32.600 0.038 0.000 1.604 5 M HN 0.101 nan 8.290 nan 0.000 0.457 6 E N 4.349 124.559 120.200 0.017 0.000 2.053 6 E HA 0.036 4.387 4.350 0.000 0.000 0.297 6 E C -0.599 176.014 176.600 0.021 0.000 1.173 6 E CA 0.336 56.744 56.400 0.013 0.000 1.219 6 E CB 0.137 29.828 29.700 -0.014 0.000 1.103 6 E HN 0.345 nan 8.360 nan 0.000 0.476 7 K N 2.096 122.521 120.400 0.041 0.000 2.556 7 K HA 0.449 4.769 4.320 0.000 0.000 0.274 7 K C -1.473 175.165 176.600 0.063 0.000 0.966 7 K CA -0.699 55.616 56.287 0.047 0.000 0.865 7 K CB 1.366 33.895 32.500 0.048 0.000 1.444 7 K HN 0.116 nan 8.250 nan 0.000 0.433 8 I N 1.823 122.432 120.570 0.065 0.000 2.498 8 I HA 0.260 4.430 4.170 0.000 0.000 0.290 8 I C -0.526 175.634 176.117 0.071 0.000 1.032 8 I CA -0.832 60.511 61.300 0.071 0.000 1.073 8 I CB 2.362 40.409 38.000 0.078 0.000 1.251 8 I HN 0.517 nan 8.210 nan 0.000 0.426 9 T N 4.384 118.970 114.554 0.053 0.000 2.806 9 T HA 0.314 4.664 4.350 0.000 0.000 0.290 9 T C -0.545 174.191 174.700 0.059 0.000 0.966 9 T CA -0.226 61.908 62.100 0.056 0.000 1.060 9 T CB 0.556 69.425 68.868 0.002 0.000 0.927 9 T HN 0.513 nan 8.240 nan 0.000 0.485 10 C N 3.917 123.274 119.300 0.096 0.000 2.322 10 C HA 0.686 5.146 4.460 0.000 0.000 0.324 10 C C 0.118 175.163 174.990 0.092 0.000 1.284 10 C CA -0.841 58.250 59.018 0.121 0.000 1.606 10 C CB 0.156 27.985 27.740 0.149 0.000 2.251 10 C HN 0.663 nan 8.230 nan 0.000 0.502 11 V N 3.782 123.728 119.914 0.054 0.000 2.495 11 V HA 0.990 5.110 4.120 0.000 0.000 0.298 11 V C 0.540 176.640 176.094 0.011 0.000 1.031 11 V CA 0.593 62.945 62.300 0.086 0.000 0.871 11 V CB 1.095 32.984 31.823 0.111 0.000 0.988 11 V HN 1.332 nan 8.190 nan 0.000 0.432 12 G N 3.011 111.806 108.800 -0.009 0.000 2.325 12 G HA2 0.047 4.007 3.960 0.000 0.000 0.285 12 G HA3 0.047 4.007 3.960 0.000 0.000 0.285 12 G C -1.085 173.762 174.900 -0.089 0.000 1.303 12 G CA -1.004 43.994 45.100 -0.170 0.000 0.970 12 G HN 0.681 nan 8.290 nan 0.000 0.490 13 H N 0.309 119.397 119.070 0.029 0.000 2.848 13 H HA 0.443 4.999 4.556 0.000 0.000 0.341 13 H C 0.218 175.577 175.328 0.053 0.000 1.060 13 H CA 0.948 57.032 56.048 0.058 0.000 1.444 13 H CB 0.745 30.582 29.762 0.126 0.000 1.446 13 H HN 0.430 nan 8.280 nan 0.000 0.583 14 T N 2.289 116.916 114.554 0.120 0.000 2.794 14 T HA 0.639 4.989 4.350 0.000 0.000 0.280 14 T C -0.029 174.756 174.700 0.142 0.000 0.987 14 T CA -0.607 61.521 62.100 0.048 0.000 0.993 14 T CB 1.262 69.969 68.868 -0.268 0.000 0.939 14 T HN 0.751 nan 8.240 nan 0.000 0.449 15 A N 2.956 125.958 122.820 0.303 0.000 2.609 15 A HA 0.805 5.125 4.320 0.000 0.000 0.291 15 A C -1.578 176.190 177.584 0.306 0.000 1.096 15 A CA -0.801 51.391 52.037 0.257 0.000 0.684 15 A CB 1.163 20.336 19.000 0.288 0.000 1.282 15 A HN 0.754 nan 8.150 nan 0.000 0.412 16 L N 1.470 122.756 121.223 0.106 0.000 2.295 16 L HA 0.478 4.818 4.340 0.000 0.000 0.285 16 L C -1.058 175.678 176.870 -0.224 0.000 1.035 16 L CA -0.708 54.094 54.840 -0.064 0.000 0.806 16 L CB 1.576 43.544 42.059 -0.152 0.000 1.214 16 L HN 0.571 nan 8.230 nan 0.000 0.426 17 D N 1.818 122.072 120.400 -0.242 0.000 2.256 17 D HA 0.368 5.008 4.640 0.000 0.000 0.246 17 D C -1.060 175.003 176.300 -0.396 0.000 1.042 17 D CA -0.086 53.772 54.000 -0.236 0.000 0.841 17 D CB 1.577 42.332 40.800 -0.074 0.000 1.223 17 D HN 0.177 nan 8.370 nan 0.000 0.470 18 Y N 1.093 121.112 120.300 -0.469 0.000 2.341 18 Y HA 0.515 5.065 4.550 -0.000 0.000 0.337 18 Y C 0.229 175.704 175.900 -0.708 0.000 1.014 18 Y CA -0.672 57.065 58.100 -0.605 0.000 1.111 18 Y CB 1.362 39.373 38.460 -0.748 0.000 1.194 18 Y HN 0.131 nan 8.280 nan 0.000 0.462 19 I N 4.835 125.024 120.570 -0.634 0.000 2.447 19 I HA 0.363 4.533 4.170 0.000 0.000 0.287 19 I C -1.365 174.370 176.117 -0.637 0.000 1.023 19 I CA -0.571 60.411 61.300 -0.531 0.000 1.083 19 I CB 1.229 39.009 38.000 -0.366 0.000 1.245 19 I HN 0.384 nan 8.210 nan 0.000 0.434 20 F N 3.823 123.698 119.950 -0.125 0.000 2.532 20 F HA 0.457 4.984 4.527 0.000 0.000 0.321 20 F C 0.285 176.132 175.800 0.079 0.000 1.089 20 F CA -0.832 57.148 58.000 -0.033 0.000 0.926 20 F CB 1.365 40.322 39.000 -0.071 0.000 1.168 20 F HN 0.335 nan 8.300 nan 0.000 0.459 21 N N 2.264 121.131 118.700 0.277 0.000 2.426 21 N HA 0.543 5.283 4.740 0.000 0.000 0.275 21 N C -1.076 174.573 175.510 0.232 0.000 1.019 21 N CA -0.170 53.006 53.050 0.211 0.000 0.941 21 N CB 2.242 40.805 38.487 0.126 0.000 1.123 21 N HN 0.515 nan 8.380 nan 0.000 0.486 22 V N -0.106 119.934 119.914 0.209 0.000 3.040 22 V HA 0.437 4.557 4.120 0.000 0.000 0.312 22 V C 0.964 177.080 176.094 0.036 0.000 1.115 22 V CA -0.734 61.657 62.300 0.150 0.000 0.998 22 V CB 2.239 34.194 31.823 0.221 0.000 1.042 22 V HN 0.440 nan 8.190 nan 0.000 0.433 23 E N 1.369 121.573 120.200 0.006 0.000 2.046 23 E HA 0.125 4.475 4.350 0.000 0.000 0.190 23 E C 0.237 176.766 176.600 -0.120 0.000 0.982 23 E CA 1.477 57.853 56.400 -0.040 0.000 0.800 23 E CB 0.160 29.849 29.700 -0.019 0.000 0.756 23 E HN 0.799 nan 8.360 nan 0.000 0.449 24 K N -0.817 119.514 120.400 -0.116 0.000 2.477 24 K HA 0.317 4.637 4.320 0.000 0.000 0.255 24 K C -0.938 175.599 176.600 -0.104 0.000 0.952 24 K CA -0.701 55.471 56.287 -0.193 0.000 0.826 24 K CB 1.440 33.888 32.500 -0.087 0.000 1.331 24 K HN -0.126 nan 8.250 nan 0.000 0.437 25 F N 2.901 122.868 119.950 0.028 0.000 2.529 25 F HA 0.108 4.635 4.527 0.000 0.000 0.365 25 F C -1.078 174.703 175.800 -0.031 0.000 1.102 25 F CA -1.435 56.565 58.000 -0.000 0.000 1.271 25 F CB 0.126 39.124 39.000 -0.002 0.000 1.120 25 F HN 0.268 nan 8.300 nan 0.000 0.579 26 P HA 0.074 nan 4.420 nan 0.000 0.269 26 P C -0.927 176.391 177.300 0.030 0.000 1.209 26 P CA -0.173 62.946 63.100 0.031 0.000 0.776 26 P CB 0.772 32.442 31.700 -0.051 0.000 0.876 27 E N 2.488 122.697 120.200 0.015 0.000 2.318 27 E HA 0.273 4.624 4.350 0.000 0.000 0.265 27 E C -2.070 174.522 176.600 -0.013 0.000 1.069 27 E CA -1.853 54.552 56.400 0.009 0.000 0.893 27 E CB -0.397 29.308 29.700 0.008 0.000 1.076 27 E HN 0.369 nan 8.360 nan 0.000 0.414 28 P HA -0.136 nan 4.420 nan 0.000 0.263 28 P C -0.973 176.311 177.300 -0.027 0.000 1.168 28 P CA 0.670 63.757 63.100 -0.022 0.000 0.759 28 P CB 0.203 31.894 31.700 -0.015 0.000 0.782 29 N N -0.701 117.977 118.700 -0.037 0.000 2.814 29 N HA -0.123 4.617 4.740 0.000 0.000 0.247 29 N C -0.550 174.938 175.510 -0.036 0.000 1.089 29 N CA 1.135 54.163 53.050 -0.036 0.000 0.682 29 N CB -1.781 36.690 38.487 -0.027 0.000 0.970 29 N HN 0.411 nan 8.380 nan 0.000 0.554 30 T N -0.343 114.183 114.554 -0.046 0.000 2.889 30 T HA 0.596 4.946 4.350 0.000 0.000 0.315 30 T C -0.884 173.781 174.700 -0.059 0.000 1.291 30 T CA -0.286 61.788 62.100 -0.043 0.000 1.028 30 T CB 1.701 70.549 68.868 -0.034 0.000 1.235 30 T HN 0.052 nan 8.240 nan 0.000 0.491 31 S N 2.313 117.982 115.700 -0.052 0.000 2.542 31 S HA 0.781 5.251 4.470 0.000 0.000 0.293 31 S C -1.150 173.419 174.600 -0.051 0.000 1.089 31 S CA -0.814 57.348 58.200 -0.062 0.000 0.961 31 S CB 1.221 64.388 63.200 -0.055 0.000 1.062 31 S HN 0.515 nan 8.310 nan 0.000 0.483 32 I N 2.032 122.565 120.570 -0.061 0.000 2.545 32 I HA 0.394 4.564 4.170 0.000 0.000 0.292 32 I C -0.198 175.895 176.117 -0.040 0.000 1.040 32 I CA -0.591 60.685 61.300 -0.040 0.000 1.068 32 I CB 2.041 40.017 38.000 -0.039 0.000 1.251 32 I HN 0.689 nan 8.210 nan 0.000 0.424 33 Q N 5.002 124.792 119.800 -0.016 0.000 2.257 33 Q HA 0.478 4.818 4.340 0.000 0.000 0.255 33 Q C -1.154 174.855 176.000 0.014 0.000 0.920 33 Q CA -0.621 55.178 55.803 -0.007 0.000 0.927 33 Q CB 1.517 30.256 28.738 0.003 0.000 1.229 33 Q HN 0.368 nan 8.270 nan 0.000 0.433 34 I N 6.682 127.264 120.570 0.019 0.000 2.312 34 I HA 0.177 4.347 4.170 0.000 0.000 0.290 34 I C -1.529 174.643 176.117 0.091 0.000 1.008 34 I CA -2.161 59.183 61.300 0.074 0.000 1.226 34 I CB 0.656 38.705 38.000 0.081 0.000 1.371 34 I HN 0.696 nan 8.210 nan 0.000 0.468 35 P HA -0.106 nan 4.420 nan 0.000 0.215 35 P C 0.278 177.632 177.300 0.089 0.000 1.157 35 P CA 1.087 64.233 63.100 0.077 0.000 0.874 35 P CB 0.386 32.129 31.700 0.072 0.000 0.790 36 S N -1.937 113.837 115.700 0.122 0.000 2.543 36 S HA 0.711 5.181 4.470 0.000 0.000 0.271 36 S C -1.637 173.061 174.600 0.163 0.000 1.148 36 S CA -0.361 57.908 58.200 0.115 0.000 0.914 36 S CB 1.024 64.271 63.200 0.078 0.000 1.096 36 S HN 0.172 nan 8.310 nan 0.000 0.471 37 A N 4.038 126.954 122.820 0.161 0.000 2.539 37 A HA 0.928 5.248 4.320 0.000 0.000 0.296 37 A C -0.909 176.744 177.584 0.114 0.000 1.073 37 A CA -0.752 51.398 52.037 0.189 0.000 0.700 37 A CB 1.759 20.970 19.000 0.352 0.000 1.296 37 A HN 0.775 nan 8.150 nan 0.000 0.405 38 R N 0.602 121.101 120.500 -0.003 0.000 2.698 38 R HA 0.432 4.772 4.340 0.000 0.000 0.275 38 R C -1.187 174.755 176.300 -0.597 0.000 1.001 38 R CA -0.676 55.241 56.100 -0.304 0.000 0.896 38 R CB 2.244 32.246 30.300 -0.497 0.000 1.218 38 R HN 0.803 nan 8.270 nan 0.000 0.462 39 K N 2.186 122.123 120.400 -0.772 0.000 2.143 39 K HA 0.315 4.635 4.320 0.000 0.000 0.272 39 K C -1.115 174.906 176.600 -0.964 0.000 1.001 39 K CA -0.270 55.477 56.287 -0.899 0.000 0.915 39 K CB 1.002 33.013 32.500 -0.815 0.000 1.047 39 K HN 0.351 nan 8.250 nan 0.000 0.458 40 Y N 0.449 120.420 120.300 -0.548 0.000 2.468 40 Y HA 0.234 4.784 4.550 0.000 0.000 0.342 40 Y C -0.245 175.373 175.900 -0.471 0.000 1.021 40 Y CA -0.980 56.807 58.100 -0.522 0.000 1.079 40 Y CB 1.007 39.260 38.460 -0.346 0.000 1.226 40 Y HN 0.423 nan 8.280 nan 0.000 0.460 41 Y N 1.505 121.572 120.300 -0.388 0.000 2.721 41 Y HA 0.328 4.878 4.550 -0.000 0.000 0.329 41 Y C 0.971 176.802 175.900 -0.115 0.000 1.211 41 Y CA 0.338 58.068 58.100 -0.616 0.000 1.512 41 Y CB 0.189 38.062 38.460 -0.979 0.000 1.249 41 Y HN 0.781 nan 8.280 nan 0.000 0.549 42 G N 0.395 109.353 108.800 0.264 0.000 2.815 42 G HA2 0.579 4.539 3.960 0.000 0.000 0.305 42 G HA3 0.579 4.539 3.960 0.000 0.000 0.305 42 G C -0.573 174.530 174.900 0.339 0.000 1.277 42 G CA -0.506 44.748 45.100 0.256 0.000 0.795 42 G HN 1.021 nan 8.290 nan 0.000 0.528 43 G N -1.611 107.349 108.800 0.267 0.000 3.307 43 G HA2 0.368 4.328 3.960 0.000 0.000 0.686 43 G HA3 0.368 4.328 3.960 0.000 0.000 0.686 43 G C 0.980 176.003 174.900 0.205 0.000 0.983 43 G CA 0.650 45.911 45.100 0.268 0.000 0.804 43 G HN 2.018 nan 8.290 nan 0.000 0.531 44 A N 2.115 125.030 122.820 0.159 0.000 1.927 44 A HA 0.131 4.451 4.320 0.000 0.000 0.220 44 A C 2.896 180.559 177.584 0.131 0.000 1.185 44 A CA 3.450 55.559 52.037 0.121 0.000 0.639 44 A CB -0.687 18.360 19.000 0.078 0.000 0.820 44 A HN 2.507 nan 8.150 nan 0.000 0.451 45 A N -0.625 122.267 122.820 0.119 0.000 1.897 45 A HA 0.269 4.589 4.320 0.000 0.000 0.215 45 A C 2.514 180.175 177.584 0.127 0.000 1.181 45 A CA 1.881 53.985 52.037 0.112 0.000 0.620 45 A CB -0.987 18.053 19.000 0.067 0.000 0.821 45 A HN 1.093 nan 8.150 nan 0.000 0.443 46 A N 0.388 123.287 122.820 0.132 0.000 1.902 46 A HA -0.186 4.134 4.320 0.000 0.000 0.217 46 A C 1.919 179.620 177.584 0.195 0.000 1.181 46 A CA 1.790 53.918 52.037 0.151 0.000 0.623 46 A CB -0.637 18.466 19.000 0.171 0.000 0.818 46 A HN 0.521 nan 8.150 nan 0.000 0.443 47 N N -0.046 118.774 118.700 0.199 0.000 2.104 47 N HA -0.113 4.627 4.740 0.000 0.000 0.190 47 N C 1.752 177.345 175.510 0.139 0.000 1.024 47 N CA 2.047 55.206 53.050 0.182 0.000 0.853 47 N CB -0.859 37.719 38.487 0.152 0.000 1.008 47 N HN 0.519 nan 8.380 nan 0.000 0.424 48 T N 0.859 115.487 114.554 0.124 0.000 2.777 48 T HA -0.008 4.342 4.350 0.000 0.000 0.266 48 T C 1.995 176.745 174.700 0.083 0.000 1.040 48 T CA 1.304 63.456 62.100 0.086 0.000 1.141 48 T CB -0.379 68.552 68.868 0.106 0.000 0.868 48 T HN 0.324 nan 8.240 nan 0.000 0.444 49 A N 1.148 124.030 122.820 0.104 0.000 1.902 49 A HA -0.055 4.265 4.320 0.000 0.000 0.217 49 A C 2.590 180.219 177.584 0.075 0.000 1.181 49 A CA 1.404 53.492 52.037 0.086 0.000 0.623 49 A CB -1.058 17.994 19.000 0.086 0.000 0.818 49 A HN 0.353 nan 8.150 nan 0.000 0.443 50 V N -0.099 119.874 119.914 0.098 0.000 2.295 50 V HA -0.176 3.944 4.120 0.000 0.000 0.246 50 V C 2.823 178.961 176.094 0.073 0.000 1.049 50 V CA 1.976 64.329 62.300 0.088 0.000 1.024 50 V CB -1.510 30.410 31.823 0.162 0.000 0.648 50 V HN 0.606 nan 8.190 nan 0.000 0.447 51 G N -0.192 108.658 108.800 0.083 0.000 2.422 51 G HA2 -0.205 3.755 3.960 0.000 0.000 0.218 51 G HA3 -0.205 3.755 3.960 0.000 0.000 0.218 51 G C 1.584 176.521 174.900 0.061 0.000 1.146 51 G CA 0.978 46.119 45.100 0.068 0.000 0.769 51 G HN 0.480 nan 8.290 nan 0.000 0.547 52 I N 0.321 120.925 120.570 0.056 0.000 2.127 52 I HA -0.172 3.998 4.170 0.000 0.000 0.241 52 I C 2.703 178.848 176.117 0.047 0.000 1.075 52 I CA 1.558 62.891 61.300 0.056 0.000 1.334 52 I CB -0.146 37.883 38.000 0.048 0.000 1.040 52 I HN 0.092 nan 8.210 nan 0.000 0.405 53 K N 1.531 121.952 120.400 0.035 0.000 2.063 53 K HA -0.239 4.081 4.320 0.000 0.000 0.208 53 K C 2.013 178.623 176.600 0.016 0.000 1.048 53 K CA 1.652 57.950 56.287 0.017 0.000 0.928 53 K CB -0.215 32.286 32.500 0.001 0.000 0.713 53 K HN -0.079 nan 8.250 nan 0.000 0.442 54 K N 0.387 120.802 120.400 0.025 0.000 2.147 54 K HA 0.002 4.322 4.320 0.000 0.000 0.205 54 K C 1.478 178.107 176.600 0.047 0.000 1.049 54 K CA 1.280 57.581 56.287 0.023 0.000 0.936 54 K CB -0.154 32.359 32.500 0.022 0.000 0.722 54 K HN 0.242 nan 8.250 nan 0.000 0.446 55 L N -0.813 120.458 121.223 0.080 0.000 2.610 55 L HA 0.156 4.496 4.340 0.000 0.000 0.232 55 L C 0.914 177.836 176.870 0.086 0.000 1.149 55 L CA 0.430 55.368 54.840 0.162 0.000 0.872 55 L CB -0.243 41.964 42.059 0.246 0.000 0.992 55 L HN 0.519 nan 8.230 nan 0.000 0.447 56 G N 0.152 108.964 108.800 0.020 0.000 2.132 56 G HA2 -0.213 3.747 3.960 0.000 0.000 0.228 56 G HA3 -0.213 3.747 3.960 0.000 0.000 0.228 56 G C -0.114 174.746 174.900 -0.067 0.000 1.000 56 G CA -0.095 44.982 45.100 -0.038 0.000 0.693 56 G HN 0.105 nan 8.290 nan 0.000 0.515 57 V N 1.066 120.960 119.914 -0.033 0.000 2.495 57 V HA 0.447 4.567 4.120 0.000 0.000 0.298 57 V C 0.190 176.284 176.094 -0.001 0.000 1.031 57 V CA -1.489 60.795 62.300 -0.026 0.000 0.871 57 V CB 1.703 33.522 31.823 -0.007 0.000 0.988 57 V HN 0.320 nan 8.190 nan 0.000 0.432 58 N N 2.965 121.665 118.700 -0.000 0.000 2.492 58 N HA 0.269 5.009 4.740 0.000 0.000 0.262 58 N C -0.005 175.522 175.510 0.029 0.000 1.202 58 N CA 0.115 53.172 53.050 0.012 0.000 0.926 58 N CB 1.247 39.741 38.487 0.011 0.000 1.078 58 N HN 0.887 nan 8.380 nan 0.000 0.454 59 S N -0.315 115.406 115.700 0.034 0.000 2.599 59 S HA 0.660 5.130 4.470 0.000 0.000 0.287 59 S C -0.770 173.863 174.600 0.055 0.000 1.105 59 S CA -0.996 57.234 58.200 0.049 0.000 0.899 59 S CB 2.407 65.638 63.200 0.052 0.000 1.100 59 S HN 0.584 nan 8.310 nan 0.000 0.482 60 E N 0.678 120.921 120.200 0.072 0.000 2.343 60 E HA 0.752 5.102 4.350 0.000 0.000 0.270 60 E C -1.675 174.978 176.600 0.089 0.000 0.895 60 E CA -1.168 55.280 56.400 0.080 0.000 0.767 60 E CB 1.673 31.433 29.700 0.100 0.000 1.248 60 E HN 0.454 nan 8.360 nan 0.000 0.440 61 L N 2.248 123.518 121.223 0.078 0.000 2.362 61 L HA 0.525 4.865 4.340 0.000 0.000 0.275 61 L C -1.735 175.178 176.870 0.072 0.000 0.998 61 L CA -0.803 54.076 54.840 0.066 0.000 0.820 61 L CB 1.763 43.835 42.059 0.022 0.000 1.270 61 L HN 0.761 nan 8.230 nan 0.000 0.415 62 L N 4.541 125.827 121.223 0.104 0.000 2.342 62 L HA 0.775 5.115 4.340 0.000 0.000 0.276 62 L C -1.098 175.827 176.870 0.092 0.000 0.997 62 L CA 0.275 55.194 54.840 0.132 0.000 0.838 62 L CB 1.283 43.511 42.059 0.282 0.000 1.224 62 L HN 0.811 nan 8.230 nan 0.000 0.416 63 S N 2.272 117.955 115.700 -0.028 0.000 2.596 63 S HA 0.442 4.912 4.470 0.000 0.000 0.270 63 S C -1.273 173.151 174.600 -0.293 0.000 1.155 63 S CA -0.589 57.563 58.200 -0.080 0.000 0.827 63 S CB 1.784 64.882 63.200 -0.169 0.000 1.130 63 S HN 0.576 nan 8.310 nan 0.000 0.467 64 C N 3.082 122.105 119.300 -0.462 0.000 2.265 64 C HA 0.723 5.183 4.460 0.000 0.000 0.332 64 C C 0.691 175.433 174.990 -0.413 0.000 1.248 64 C CA -0.605 58.116 59.018 -0.494 0.000 1.727 64 C CB -0.848 26.430 27.740 -0.771 0.000 2.348 64 C HN 0.667 nan 8.230 nan 0.000 0.519 65 V N 2.606 122.209 119.914 -0.519 0.000 3.096 65 V HA 1.034 5.154 4.120 0.000 0.000 0.319 65 V C 0.396 176.303 176.094 -0.311 0.000 1.103 65 V CA -0.206 61.744 62.300 -0.584 0.000 1.016 65 V CB 1.262 32.316 31.823 -1.283 0.000 1.090 65 V HN 0.867 nan 8.190 nan 0.000 0.449 66 G N 0.016 108.706 108.800 -0.184 0.000 2.642 66 G HA2 0.403 4.363 3.960 0.000 0.000 0.291 66 G HA3 0.403 4.363 3.960 0.000 0.000 0.291 66 G C 0.102 175.013 174.900 0.017 0.000 1.345 66 G CA 0.000 45.021 45.100 -0.133 0.000 1.043 66 G HN 1.189 nan 8.290 nan 0.000 0.528 67 Y N -0.702 119.672 120.300 0.124 0.000 2.403 67 Y HA 0.013 4.563 4.550 0.000 0.000 0.291 67 Y C 1.130 177.115 175.900 0.141 0.000 1.143 67 Y CA 0.424 58.599 58.100 0.125 0.000 1.257 67 Y CB -0.461 38.053 38.460 0.090 0.000 0.984 67 Y HN 0.261 nan 8.280 nan 0.000 0.550 68 D N -0.897 119.593 120.400 0.149 0.000 3.057 68 D HA 0.059 4.700 4.640 0.000 0.000 0.246 68 D C -0.029 176.413 176.300 0.236 0.000 1.238 68 D CA -0.247 53.869 54.000 0.193 0.000 0.949 68 D CB -0.457 40.416 40.800 0.121 0.000 1.086 68 D HN 0.433 nan 8.370 nan 0.000 0.487 69 F N 0.483 120.505 119.950 0.119 0.000 1.868 69 F HA 0.194 4.721 4.527 -0.000 0.000 0.245 69 F C 0.579 176.526 175.800 0.244 0.000 1.114 69 F CA -0.455 57.624 58.000 0.132 0.000 1.261 69 F CB 0.275 39.267 39.000 -0.014 0.000 1.620 69 F HN -0.221 nan 8.300 nan 0.000 0.567 70 K N 2.208 122.948 120.400 0.567 0.000 2.473 70 K HA -0.082 4.238 4.320 0.000 0.000 0.277 70 K C 0.172 176.825 176.600 0.088 0.000 1.052 70 K CA 1.011 57.442 56.287 0.240 0.000 1.114 70 K CB -0.255 32.227 32.500 -0.030 0.000 0.869 70 K HN 0.422 nan 8.250 nan 0.000 0.481 71 N N 1.296 120.015 118.700 0.031 0.000 2.741 71 N HA -0.210 4.530 4.740 0.000 0.000 0.251 71 N C -0.778 174.720 175.510 -0.020 0.000 1.112 71 N CA 1.157 54.204 53.050 -0.004 0.000 0.750 71 N CB -1.064 37.421 38.487 -0.004 0.000 1.119 71 N HN 0.457 nan 8.380 nan 0.000 0.561 72 S N -1.435 114.223 115.700 -0.069 0.000 2.694 72 S HA 0.594 5.064 4.470 0.000 0.000 0.278 72 S C 1.739 176.276 174.600 -0.105 0.000 1.152 72 S CA -0.002 58.150 58.200 -0.080 0.000 1.010 72 S CB 1.176 64.337 63.200 -0.066 0.000 1.104 72 S HN 0.350 nan 8.310 nan 0.000 0.547 73 G N -0.486 108.285 108.800 -0.047 0.000 2.408 73 G HA2 -0.166 3.795 3.960 0.000 0.000 0.217 73 G HA3 -0.166 3.795 3.960 0.000 0.000 0.217 73 G C 1.192 176.080 174.900 -0.020 0.000 1.150 73 G CA 0.591 45.701 45.100 0.017 0.000 0.776 73 G HN 0.740 nan 8.290 nan 0.000 0.542 74 Y N 0.649 120.757 120.300 -0.320 0.000 2.145 74 Y HA -0.126 4.424 4.550 -0.000 0.000 0.286 74 Y C 2.914 178.501 175.900 -0.522 0.000 1.145 74 Y CA 1.456 59.178 58.100 -0.630 0.000 1.148 74 Y CB 0.138 38.289 38.460 -0.515 0.000 0.981 74 Y HN 0.327 nan 8.280 nan 0.000 0.507 75 E N 0.249 120.087 120.200 -0.603 0.000 2.051 75 E HA -0.262 4.088 4.350 0.000 0.000 0.192 75 E C 2.369 178.945 176.600 -0.040 0.000 0.991 75 E CA 0.853 57.065 56.400 -0.314 0.000 0.799 75 E CB -0.127 29.418 29.700 -0.258 0.000 0.748 75 E HN 0.326 nan 8.360 nan 0.000 0.449 76 R N -0.445 120.035 120.500 -0.032 0.000 2.096 76 R HA -0.166 4.174 4.340 0.000 0.000 0.235 76 R C 2.348 178.686 176.300 0.063 0.000 1.127 76 R CA 1.402 57.515 56.100 0.022 0.000 0.968 76 R CB -0.417 29.896 30.300 0.022 0.000 0.861 76 R HN 0.362 nan 8.270 nan 0.000 0.440 77 Y N 1.169 121.427 120.300 -0.071 0.000 2.145 77 Y HA -0.183 4.367 4.550 0.000 0.000 0.286 77 Y C 1.978 177.860 175.900 -0.030 0.000 1.145 77 Y CA 1.523 59.583 58.100 -0.067 0.000 1.148 77 Y CB -0.406 37.920 38.460 -0.223 0.000 0.981 77 Y HN -0.050 nan 8.280 nan 0.000 0.507 78 L N 0.180 121.404 121.223 0.002 0.000 2.056 78 L HA -0.209 4.131 4.340 0.000 0.000 0.207 78 L C 2.443 179.277 176.870 -0.062 0.000 1.078 78 L CA 1.680 56.480 54.840 -0.068 0.000 0.749 78 L CB -0.507 41.595 42.059 0.072 0.000 0.901 78 L HN 0.157 nan 8.230 nan 0.000 0.433 79 K N -0.172 120.222 120.400 -0.010 0.000 2.057 79 K HA -0.124 4.196 4.320 0.000 0.000 0.206 79 K C 1.909 178.491 176.600 -0.031 0.000 1.050 79 K CA 1.258 57.542 56.287 -0.004 0.000 0.935 79 K CB -0.153 32.358 32.500 0.019 0.000 0.715 79 K HN 0.224 nan 8.250 nan 0.000 0.439 80 N N 1.126 119.799 118.700 -0.046 0.000 2.205 80 N HA -0.139 4.601 4.740 0.000 0.000 0.186 80 N C 1.477 176.934 175.510 -0.088 0.000 1.015 80 N CA 0.996 54.014 53.050 -0.054 0.000 0.862 80 N CB -0.161 38.304 38.487 -0.037 0.000 0.986 80 N HN 0.147 nan 8.380 nan 0.000 0.429 81 L N 0.573 121.704 121.223 -0.152 0.000 2.622 81 L HA -0.054 4.286 4.340 0.000 0.000 0.233 81 L C -0.244 176.579 176.870 -0.078 0.000 1.156 81 L CA 0.297 55.047 54.840 -0.150 0.000 0.866 81 L CB -0.330 41.579 42.059 -0.250 0.000 0.980 81 L HN 0.070 nan 8.230 nan 0.000 0.448 82 D N 0.170 120.539 120.400 -0.051 0.000 2.837 82 D HA -0.199 4.441 4.640 0.000 0.000 0.230 82 D C -0.030 176.261 176.300 -0.015 0.000 1.152 82 D CA 0.921 54.906 54.000 -0.024 0.000 0.736 82 D CB -1.404 39.384 40.800 -0.020 0.000 1.084 82 D HN 0.284 nan 8.370 nan 0.000 0.429 83 I N 0.867 121.426 120.570 -0.018 0.000 2.342 83 I HA 0.053 4.223 4.170 0.000 0.000 0.291 83 I C 1.167 177.298 176.117 0.023 0.000 1.010 83 I CA -0.381 60.920 61.300 0.003 0.000 1.308 83 I CB 0.862 38.861 38.000 -0.002 0.000 1.400 83 I HN -0.072 nan 8.210 nan 0.000 0.488 84 N N 7.209 125.930 118.700 0.034 0.000 2.416 84 N HA 0.093 4.833 4.740 0.000 0.000 0.271 84 N C 0.638 176.181 175.510 0.055 0.000 1.245 84 N CA -0.161 52.916 53.050 0.045 0.000 0.940 84 N CB 0.420 38.938 38.487 0.051 0.000 1.175 84 N HN 0.609 nan 8.380 nan 0.000 0.483 85 I N 1.063 121.671 120.570 0.063 0.000 3.877 85 I HA 0.205 4.375 4.170 0.000 0.000 0.332 85 I C 1.275 177.448 176.117 0.094 0.000 1.525 85 I CA -0.529 60.814 61.300 0.072 0.000 1.146 85 I CB 0.444 38.500 38.000 0.093 0.000 1.137 85 I HN 0.331 nan 8.210 nan 0.000 0.424 86 S N 1.049 116.797 115.700 0.081 0.000 2.447 86 S HA -0.031 4.439 4.470 0.000 0.000 0.233 86 S C 1.640 176.292 174.600 0.085 0.000 1.006 86 S CA 0.659 58.907 58.200 0.080 0.000 0.957 86 S CB -0.386 62.847 63.200 0.056 0.000 0.773 86 S HN 0.604 nan 8.310 nan 0.000 0.507 87 K N 0.739 121.189 120.400 0.083 0.000 2.444 87 K HA 0.337 4.657 4.320 0.000 0.000 0.193 87 K C -0.026 176.620 176.600 0.076 0.000 1.024 87 K CA -0.189 56.150 56.287 0.087 0.000 1.077 87 K CB -0.112 32.453 32.500 0.108 0.000 0.833 87 K HN 0.406 nan 8.250 nan 0.000 0.517 88 L N 1.283 122.533 121.223 0.046 0.000 2.483 88 L HA 0.009 4.349 4.340 0.000 0.000 0.276 88 L C 0.033 176.888 176.870 -0.025 0.000 1.213 88 L CA -0.254 54.535 54.840 -0.086 0.000 0.843 88 L CB -0.040 41.824 42.059 -0.325 0.000 1.107 88 L HN 0.078 nan 8.230 nan 0.000 0.487 89 Y N 2.505 122.645 120.300 -0.266 0.000 2.335 89 Y HA 0.337 4.887 4.550 -0.000 0.000 0.339 89 Y C -0.849 174.852 175.900 -0.332 0.000 0.987 89 Y CA -0.609 57.359 58.100 -0.221 0.000 1.140 89 Y CB 0.515 38.800 38.460 -0.292 0.000 1.173 89 Y HN 0.240 nan 8.280 nan 0.000 0.486 90 Y N 3.977 123.874 120.300 -0.672 0.000 2.341 90 Y HA 0.320 4.870 4.550 -0.000 0.000 0.340 90 Y C 0.686 176.190 175.900 -0.660 0.000 0.997 90 Y CA -0.431 57.385 58.100 -0.474 0.000 1.149 90 Y CB 1.396 39.692 38.460 -0.273 0.000 1.171 90 Y HN 0.591 nan 8.280 nan 0.000 0.494 91 S N 1.784 117.369 115.700 -0.192 0.000 2.603 91 S HA 0.089 4.559 4.470 0.000 0.000 0.268 91 S C 1.011 175.640 174.600 0.049 0.000 1.317 91 S CA -0.361 57.798 58.200 -0.068 0.000 1.012 91 S CB 0.605 63.940 63.200 0.224 0.000 0.926 91 S HN 0.841 nan 8.310 nan 0.000 0.539 92 E N 0.834 121.098 120.200 0.108 0.000 2.476 92 E HA 0.254 4.604 4.350 0.000 0.000 0.199 92 E C 0.836 177.576 176.600 0.233 0.000 1.021 92 E CA 0.098 56.581 56.400 0.139 0.000 0.907 92 E CB 0.168 29.909 29.700 0.068 0.000 0.974 92 E HN 0.721 nan 8.360 nan 0.000 0.489 93 E N -0.111 120.282 120.200 0.322 0.000 2.603 93 E HA 0.105 4.455 4.350 0.000 0.000 0.218 93 E C -0.326 176.550 176.600 0.460 0.000 0.878 93 E CA -0.140 56.468 56.400 0.347 0.000 1.348 93 E CB 0.771 30.599 29.700 0.214 0.000 1.318 93 E HN 0.038 nan 8.360 nan 0.000 0.673 94 E N 1.721 122.127 120.200 0.343 0.000 2.283 94 E HA 0.122 4.472 4.350 0.000 0.000 0.271 94 E C -0.269 176.220 176.600 -0.185 0.000 1.031 94 E CA -0.186 56.307 56.400 0.156 0.000 0.868 94 E CB 1.291 31.065 29.700 0.123 0.000 1.094 94 E HN 0.212 nan 8.360 nan 0.000 0.401 95 E N 0.849 120.845 120.200 -0.340 0.000 2.318 95 E HA 0.211 4.561 4.350 0.000 0.000 0.265 95 E C -0.622 175.811 176.600 -0.279 0.000 1.069 95 E CA -0.529 55.514 56.400 -0.595 0.000 0.893 95 E CB 0.673 30.112 29.700 -0.435 0.000 1.076 95 E HN 0.115 nan 8.360 nan 0.000 0.414 96 T N 4.262 118.677 114.554 -0.232 0.000 2.946 96 T HA 0.080 4.431 4.350 0.000 0.000 0.311 96 T C -2.229 172.393 174.700 -0.130 0.000 1.063 96 T CA -0.587 61.440 62.100 -0.123 0.000 1.139 96 T CB 0.388 69.269 68.868 0.023 0.000 0.994 96 T HN 0.456 nan 8.240 nan 0.000 0.547 97 P HA 0.204 nan 4.420 nan 0.000 0.267 97 P C -0.443 176.667 177.300 -0.316 0.000 1.200 97 P CA 0.059 62.963 63.100 -0.327 0.000 0.772 97 P CB 0.477 31.965 31.700 -0.353 0.000 0.855 98 K N 1.087 121.205 120.400 -0.469 0.000 2.498 98 K HA 0.777 5.097 4.320 0.000 0.000 0.254 98 K C -1.296 175.152 176.600 -0.253 0.000 0.933 98 K CA -0.761 55.345 56.287 -0.300 0.000 0.806 98 K CB 2.413 34.803 32.500 -0.185 0.000 1.301 98 K HN 0.395 nan 8.250 nan 0.000 0.432 99 A N 2.345 125.078 122.820 -0.146 0.000 2.355 99 A HA 0.643 4.963 4.320 0.000 0.000 0.317 99 A C -1.595 176.026 177.584 0.062 0.000 1.094 99 A CA -0.644 51.531 52.037 0.231 0.000 0.764 99 A CB 0.907 20.145 19.000 0.398 0.000 1.230 99 A HN 0.654 nan 8.150 nan 0.000 0.448 100 W N 2.938 124.483 121.300 0.408 0.000 2.362 100 W HA 0.509 5.169 4.660 0.000 0.000 0.316 100 W C -1.195 175.556 176.519 0.387 0.000 1.024 100 W CA -0.314 57.290 57.345 0.432 0.000 1.270 100 W CB 1.570 31.357 29.460 0.545 0.000 1.273 100 W HN 0.426 nan 8.180 nan 0.000 0.424 101 I N 4.063 124.757 120.570 0.207 0.000 2.389 101 I HA 0.365 4.535 4.170 0.000 0.000 0.288 101 I C -0.841 175.275 176.117 -0.002 0.000 0.999 101 I CA -0.736 60.666 61.300 0.170 0.000 1.129 101 I CB 1.088 39.138 38.000 0.083 0.000 1.288 101 I HN 0.067 nan 8.210 nan 0.000 0.444 102 F N 3.305 123.513 119.950 0.431 0.000 2.482 102 F HA 0.494 5.021 4.527 -0.000 0.000 0.331 102 F C 0.295 176.372 175.800 0.461 0.000 1.115 102 F CA -0.636 57.653 58.000 0.482 0.000 0.955 102 F CB 2.105 41.402 39.000 0.495 0.000 1.136 102 F HN 0.222 nan 8.300 nan 0.000 0.452 103 T N 2.495 117.354 114.554 0.508 0.000 2.786 103 T HA 0.320 4.670 4.350 0.000 0.000 0.283 103 T C -0.569 174.261 174.700 0.218 0.000 0.992 103 T CA -0.859 61.453 62.100 0.353 0.000 0.954 103 T CB 1.004 69.986 68.868 0.189 0.000 0.934 103 T HN 0.577 nan 8.240 nan 0.000 0.440 104 D N 1.823 122.225 120.400 0.003 0.000 2.451 104 D HA 0.165 4.805 4.640 0.000 0.000 0.259 104 D C 1.331 177.559 176.300 -0.120 0.000 1.201 104 D CA -0.903 52.927 54.000 -0.284 0.000 1.028 104 D CB 0.768 41.008 40.800 -0.934 0.000 1.095 104 D HN 0.497 nan 8.370 nan 0.000 0.539 105 K N -0.804 119.519 120.400 -0.129 0.000 2.283 105 K HA -0.110 4.210 4.320 0.000 0.000 0.202 105 K C -0.150 176.425 176.600 -0.042 0.000 1.048 105 K CA 1.030 57.281 56.287 -0.061 0.000 0.948 105 K CB -0.141 32.326 32.500 -0.056 0.000 0.742 105 K HN 0.261 nan 8.250 nan 0.000 0.458 106 D N 1.699 122.064 120.400 -0.058 0.000 2.427 106 D HA 0.049 4.689 4.640 0.000 0.000 0.224 106 D C -0.423 175.884 176.300 0.011 0.000 1.157 106 D CA -0.086 53.902 54.000 -0.020 0.000 0.828 106 D CB 0.075 40.863 40.800 -0.020 0.000 0.974 106 D HN 0.201 nan 8.370 nan 0.000 0.498 107 N N 1.708 120.418 118.700 0.017 0.000 2.678 107 N HA -0.172 4.568 4.740 0.000 0.000 0.249 107 N C -0.275 175.303 175.510 0.112 0.000 1.119 107 N CA 0.614 53.700 53.050 0.061 0.000 0.718 107 N CB -1.277 37.241 38.487 0.052 0.000 1.060 107 N HN 0.396 nan 8.380 nan 0.000 0.552 108 N N 1.470 120.245 118.700 0.125 0.000 2.479 108 N HA 0.113 4.853 4.740 0.000 0.000 0.257 108 N C 0.408 176.171 175.510 0.423 0.000 1.232 108 N CA 0.516 53.713 53.050 0.244 0.000 0.920 108 N CB 0.773 39.428 38.487 0.280 0.000 1.105 108 N HN 0.288 nan 8.380 nan 0.000 0.444 109 Q N 0.776 120.791 119.800 0.358 0.000 2.397 109 Q HA 0.621 4.961 4.340 0.000 0.000 0.275 109 Q C -0.474 175.560 176.000 0.057 0.000 1.090 109 Q CA -0.760 55.237 55.803 0.323 0.000 0.809 109 Q CB 2.638 31.499 28.738 0.205 0.000 1.362 109 Q HN 0.613 nan 8.270 nan 0.000 0.431 110 I N -1.654 118.887 120.570 -0.049 0.000 2.785 110 I HA 0.817 4.987 4.170 0.000 0.000 0.302 110 I C -0.493 175.635 176.117 0.018 0.000 1.069 110 I CA -0.769 60.390 61.300 -0.235 0.000 1.045 110 I CB 2.401 40.021 38.000 -0.632 0.000 1.236 110 I HN 0.644 nan 8.210 nan 0.000 0.429 111 T N 0.703 115.198 114.554 -0.098 0.000 2.896 111 T HA 0.707 5.057 4.350 0.000 0.000 0.297 111 T C -1.160 173.484 174.700 -0.093 0.000 1.108 111 T CA -0.564 61.613 62.100 0.127 0.000 1.004 111 T CB 1.723 70.717 68.868 0.211 0.000 1.159 111 T HN 0.444 nan 8.240 nan 0.000 0.499 112 F N 1.387 121.595 119.950 0.431 0.000 2.493 112 F HA 0.736 5.263 4.527 0.000 0.000 0.329 112 F C -0.745 175.387 175.800 0.554 0.000 1.126 112 F CA -1.271 56.966 58.000 0.396 0.000 0.937 112 F CB 1.926 41.120 39.000 0.324 0.000 1.146 112 F HN 0.668 nan 8.300 nan 0.000 0.442 113 F N 4.491 124.700 119.950 0.432 0.000 2.536 113 F HA 0.620 5.147 4.527 0.000 0.000 0.322 113 F C -1.620 174.400 175.800 0.368 0.000 1.144 113 F CA -1.080 57.145 58.000 0.375 0.000 0.924 113 F CB 1.095 40.248 39.000 0.256 0.000 1.181 113 F HN 0.286 nan 8.300 nan 0.000 0.438 114 L N 7.397 128.568 121.223 -0.087 0.000 2.265 114 L HA 0.155 4.495 4.340 0.000 0.000 0.288 114 L C 0.453 177.204 176.870 -0.199 0.000 1.058 114 L CA 0.235 55.075 54.840 -0.000 0.000 0.809 114 L CB 0.822 42.965 42.059 0.140 0.000 1.179 114 L HN 0.865 nan 8.230 nan 0.000 0.429 115 W N 4.992 126.231 121.300 -0.101 0.000 2.409 115 W HA -0.034 4.626 4.660 -0.000 0.000 0.299 115 W C 1.393 177.909 176.519 -0.005 0.000 1.203 115 W CA 1.244 58.601 57.345 0.020 0.000 1.298 115 W CB 0.227 29.769 29.460 0.138 0.000 1.127 115 W HN 0.810 nan 8.180 nan 0.000 0.528 116 G N 1.281 110.164 108.800 0.138 0.000 2.685 116 G HA2 -0.478 3.482 3.960 0.000 0.000 0.329 116 G HA3 -0.478 3.482 3.960 0.000 0.000 0.329 116 G C 1.103 175.998 174.900 -0.008 0.000 1.271 116 G CA 1.859 46.977 45.100 0.029 0.000 1.003 116 G HN 0.612 nan 8.290 nan 0.000 0.549 117 A N -0.033 122.750 122.820 -0.062 0.000 2.131 117 A HA 0.311 4.631 4.320 0.000 0.000 0.220 117 A C 2.819 180.318 177.584 -0.142 0.000 1.158 117 A CA 2.614 54.644 52.037 -0.010 0.000 0.665 117 A CB -0.783 18.200 19.000 -0.028 0.000 0.795 117 A HN 2.136 nan 8.150 nan 0.000 0.460 118 A N 0.639 123.283 122.820 -0.293 0.000 2.216 118 A HA -0.034 4.286 4.320 0.000 0.000 0.214 118 A C 1.870 179.394 177.584 -0.101 0.000 1.160 118 A CA 1.706 53.476 52.037 -0.446 0.000 0.725 118 A CB -0.430 18.072 19.000 -0.831 0.000 0.784 118 A HN 0.691 nan 8.150 nan 0.000 0.472 119 K N -0.468 119.979 120.400 0.078 0.000 2.211 119 K HA -0.191 4.129 4.320 0.000 0.000 0.204 119 K C 1.436 177.993 176.600 -0.071 0.000 1.047 119 K CA 1.922 58.306 56.287 0.162 0.000 0.935 119 K CB -0.702 31.823 32.500 0.042 0.000 0.728 119 K HN 0.552 nan 8.250 nan 0.000 0.452 120 H N -0.624 118.341 119.070 -0.175 0.000 2.521 120 H HA -0.028 4.528 4.556 -0.000 0.000 0.286 120 H C 1.161 176.233 175.328 -0.427 0.000 1.034 120 H CA 1.244 57.069 56.048 -0.371 0.000 1.278 120 H CB -0.212 29.177 29.762 -0.622 0.000 1.386 120 H HN 0.362 nan 8.280 nan 0.000 0.567 121 Y N 1.958 122.141 120.300 -0.195 0.000 2.256 121 Y HA -0.231 4.319 4.550 0.000 0.000 0.288 121 Y C 2.448 178.295 175.900 -0.087 0.000 1.155 121 Y CA 1.157 59.063 58.100 -0.324 0.000 1.203 121 Y CB 0.095 38.382 38.460 -0.288 0.000 0.980 121 Y HN 0.247 nan 8.280 nan 0.000 0.530 122 K N 0.290 120.777 120.400 0.146 0.000 2.442 122 K HA -0.133 4.187 4.320 0.000 0.000 0.198 122 K C 0.783 177.432 176.600 0.082 0.000 1.042 122 K CA 1.588 57.953 56.287 0.130 0.000 0.958 122 K CB -0.209 32.353 32.500 0.103 0.000 0.766 122 K HN 0.443 nan 8.250 nan 0.000 0.474 123 E N 0.705 120.919 120.200 0.023 0.000 2.481 123 E HA 0.195 4.545 4.350 0.000 0.000 0.198 123 E C 0.024 176.625 176.600 0.001 0.000 1.027 123 E CA -0.141 56.261 56.400 0.003 0.000 0.900 123 E CB 0.331 30.015 29.700 -0.027 0.000 0.993 123 E HN 0.180 nan 8.360 nan 0.000 0.482 124 L N 0.913 122.158 121.223 0.038 0.000 2.319 124 L HA 0.456 4.796 4.340 0.000 0.000 0.267 124 L C -0.069 176.991 176.870 0.317 0.000 1.011 124 L CA -1.038 53.862 54.840 0.100 0.000 0.818 124 L CB 1.449 43.477 42.059 -0.051 0.000 1.316 124 L HN -0.036 nan 8.230 nan 0.000 0.432 125 N N 0.741 119.610 118.700 0.282 0.000 2.265 125 N HA 0.494 5.234 4.740 0.000 0.000 0.300 125 N C -2.679 172.950 175.510 0.198 0.000 1.148 125 N CA -1.191 51.986 53.050 0.212 0.000 0.772 125 N CB 2.137 40.665 38.487 0.069 0.000 1.434 125 N HN 0.335 nan 8.380 nan 0.000 0.481 126 P HA 0.231 nan 4.420 nan 0.000 0.272 126 P C -2.420 174.744 177.300 -0.227 0.000 1.223 126 P CA -0.630 62.401 63.100 -0.115 0.000 0.784 126 P CB -0.152 31.401 31.700 -0.245 0.000 0.923 127 P HA 0.197 nan 4.420 nan 0.000 0.277 127 P C -0.303 176.613 177.300 -0.640 0.000 1.271 127 P CA -0.493 62.377 63.100 -0.383 0.000 0.795 127 P CB 0.550 32.072 31.700 -0.296 0.000 1.101 128 N N -0.817 117.656 118.700 -0.378 0.000 2.441 128 N HA 0.155 4.895 4.740 0.000 0.000 0.251 128 N C -0.689 174.577 175.510 -0.407 0.000 1.242 128 N CA 0.162 53.028 53.050 -0.306 0.000 0.898 128 N CB -0.071 38.346 38.487 -0.117 0.000 1.100 128 N HN 0.278 nan 8.380 nan 0.000 0.443 129 F N 0.382 120.341 119.950 0.016 0.000 2.469 129 F HA 0.347 4.874 4.527 0.000 0.000 0.332 129 F C 0.612 176.424 175.800 0.021 0.000 1.103 129 F CA -0.756 57.258 58.000 0.024 0.000 0.979 129 F CB 1.418 40.433 39.000 0.025 0.000 1.137 129 F HN 0.447 nan 8.300 nan 0.000 0.463 130 N N -0.235 118.588 118.700 0.206 0.000 2.282 130 N HA 0.092 4.832 4.740 0.000 0.000 0.240 130 N C -0.618 174.958 175.510 0.109 0.000 1.182 130 N CA -0.170 52.954 53.050 0.123 0.000 0.874 130 N CB 0.611 39.144 38.487 0.077 0.000 1.126 130 N HN 0.596 nan 8.380 nan 0.000 0.516 131 T N -2.739 111.896 114.554 0.135 0.000 2.927 131 T HA 0.307 4.657 4.350 0.000 0.000 0.281 131 T C 0.987 175.729 174.700 0.070 0.000 0.998 131 T CA -0.682 61.474 62.100 0.093 0.000 1.019 131 T CB 2.029 70.952 68.868 0.092 0.000 1.061 131 T HN -0.021 nan 8.240 nan 0.000 0.518 132 E N 0.076 120.314 120.200 0.063 0.000 2.106 132 E HA 0.098 4.448 4.350 0.000 0.000 0.192 132 E C 0.213 176.845 176.600 0.053 0.000 0.984 132 E CA 0.853 57.292 56.400 0.065 0.000 0.806 132 E CB 0.033 29.786 29.700 0.088 0.000 0.750 132 E HN 0.566 nan 8.360 nan 0.000 0.458 133 I N 0.747 121.347 120.570 0.049 0.000 2.582 133 I HA 0.231 4.401 4.170 0.000 0.000 0.292 133 I C -0.948 175.158 176.117 -0.018 0.000 1.066 133 I CA -0.920 60.393 61.300 0.022 0.000 1.053 133 I CB 2.631 40.679 38.000 0.080 0.000 1.241 133 I HN -0.281 nan 8.210 nan 0.000 0.421 134 V N 4.362 124.224 119.914 -0.086 0.000 2.357 134 V HA 0.278 4.398 4.120 0.000 0.000 0.284 134 V C -0.756 175.319 176.094 -0.032 0.000 1.018 134 V CA -0.557 61.620 62.300 -0.205 0.000 0.841 134 V CB 1.286 32.783 31.823 -0.543 0.000 0.991 134 V HN 0.621 nan 8.190 nan 0.000 0.437 135 H N 5.353 124.382 119.070 -0.069 0.000 2.504 135 H HA 0.609 5.165 4.556 0.000 0.000 0.322 135 H C -0.733 174.613 175.328 0.029 0.000 1.055 135 H CA -0.567 55.493 56.048 0.020 0.000 1.231 135 H CB 1.066 30.848 29.762 0.032 0.000 1.417 135 H HN 0.587 nan 8.280 nan 0.000 0.472 136 I N 4.826 125.221 120.570 -0.291 0.000 2.312 136 I HA 0.426 4.596 4.170 0.000 0.000 0.290 136 I C -0.321 175.612 176.117 -0.308 0.000 1.008 136 I CA -0.597 60.608 61.300 -0.158 0.000 1.226 136 I CB 1.289 39.330 38.000 0.067 0.000 1.371 136 I HN 0.729 nan 8.210 nan 0.000 0.468 137 A N 5.333 127.989 122.820 -0.274 0.000 2.483 137 A HA 0.692 5.012 4.320 0.000 0.000 0.308 137 A C 0.334 177.871 177.584 -0.078 0.000 1.291 137 A CA -0.048 51.855 52.037 -0.224 0.000 0.774 137 A CB 0.367 19.291 19.000 -0.126 0.000 1.134 137 A HN 0.943 nan 8.150 nan 0.000 0.471 138 T N -0.485 114.047 114.554 -0.037 0.000 0.541 138 T HA 0.326 4.676 4.350 0.000 0.000 0.774 138 T C 1.452 176.126 174.700 -0.043 0.000 0.992 138 T CA 0.670 62.791 62.100 0.034 0.000 4.077 138 T CB -1.689 67.233 68.868 0.089 0.000 2.303 138 T HN 3.156 nan 8.240 nan 0.000 0.398 139 G N 0.495 109.230 108.800 -0.109 0.000 2.526 139 G HA2 0.255 4.215 3.960 0.000 0.000 0.250 139 G HA3 0.255 4.215 3.960 0.000 0.000 0.250 139 G C -0.694 174.258 174.900 0.087 0.000 1.289 139 G CA 0.853 45.715 45.100 -0.396 0.000 0.947 139 G HN 1.922 nan 8.290 nan 0.000 0.517 140 D N 0.756 121.101 120.400 -0.091 0.000 2.371 140 D HA 0.529 5.169 4.640 0.000 0.000 0.256 140 D C -0.611 175.692 176.300 0.004 0.000 1.193 140 D CA -1.091 52.993 54.000 0.140 0.000 0.881 140 D CB 1.286 42.172 40.800 0.144 0.000 1.143 140 D HN 0.072 nan 8.370 nan 0.000 0.473 141 P HA -0.192 nan 4.420 nan 0.000 0.215 141 P C 0.927 178.178 177.300 -0.081 0.000 1.157 141 P CA 1.055 63.938 63.100 -0.362 0.000 0.874 141 P CB 0.145 31.393 31.700 -0.753 0.000 0.790 142 E N -1.594 118.585 120.200 -0.035 0.000 2.072 142 E HA -0.193 4.157 4.350 0.000 0.000 0.191 142 E C 1.846 178.471 176.600 0.042 0.000 0.985 142 E CA 0.758 57.162 56.400 0.008 0.000 0.801 142 E CB -0.544 29.177 29.700 0.036 0.000 0.750 142 E HN 0.107 nan 8.360 nan 0.000 0.452 143 F N 1.725 121.650 119.950 -0.042 0.000 2.146 143 F HA -0.081 4.446 4.527 0.000 0.000 0.298 143 F C 1.729 177.490 175.800 -0.064 0.000 1.096 143 F CA 1.809 59.786 58.000 -0.038 0.000 1.275 143 F CB -0.224 38.747 39.000 -0.049 0.000 1.008 143 F HN 0.043 nan 8.300 nan 0.000 0.480 144 N N 0.117 118.813 118.700 -0.007 0.000 2.166 144 N HA -0.201 4.539 4.740 0.000 0.000 0.186 144 N C 1.769 177.164 175.510 -0.192 0.000 1.019 144 N CA 1.095 54.098 53.050 -0.077 0.000 0.856 144 N CB -0.226 38.308 38.487 0.078 0.000 0.993 144 N HN 0.248 nan 8.380 nan 0.000 0.426 145 L N 1.927 123.056 121.223 -0.156 0.000 2.056 145 L HA -0.093 4.247 4.340 0.000 0.000 0.207 145 L C 1.817 178.547 176.870 -0.234 0.000 1.078 145 L CA 1.672 56.393 54.840 -0.200 0.000 0.749 145 L CB -0.275 41.706 42.059 -0.131 0.000 0.901 145 L HN -0.036 nan 8.230 nan 0.000 0.433 146 K N -1.273 118.986 120.400 -0.235 0.000 2.063 146 K HA -0.202 4.118 4.320 0.000 0.000 0.208 146 K C 2.147 178.602 176.600 -0.242 0.000 1.048 146 K CA 1.778 57.914 56.287 -0.251 0.000 0.928 146 K CB -0.555 31.764 32.500 -0.302 0.000 0.713 146 K HN 0.445 nan 8.250 nan 0.000 0.442 147 C N 0.327 119.447 119.300 -0.300 0.000 2.432 147 C HA -0.092 4.368 4.460 0.000 0.000 0.277 147 C C 2.919 177.874 174.990 -0.059 0.000 1.249 147 C CA 0.908 59.861 59.018 -0.108 0.000 1.725 147 C CB -0.867 26.773 27.740 -0.167 0.000 2.028 147 C HN 0.568 nan 8.230 nan 0.000 0.477 148 A N 0.460 123.185 122.820 -0.159 0.000 1.902 148 A HA -0.194 4.126 4.320 0.000 0.000 0.217 148 A C 2.142 179.680 177.584 -0.076 0.000 1.181 148 A CA 1.638 53.597 52.037 -0.131 0.000 0.623 148 A CB -0.461 18.394 19.000 -0.241 0.000 0.818 148 A HN 0.696 nan 8.150 nan 0.000 0.443 149 K N -0.511 119.752 120.400 -0.229 0.000 2.097 149 K HA -0.158 4.162 4.320 0.000 0.000 0.205 149 K C 2.155 178.736 176.600 -0.031 0.000 1.050 149 K CA 1.506 57.627 56.287 -0.278 0.000 0.938 149 K CB -0.093 32.164 32.500 -0.405 0.000 0.718 149 K HN 0.331 nan 8.250 nan 0.000 0.442 150 K N 1.361 121.758 120.400 -0.004 0.000 2.026 150 K HA -0.108 4.212 4.320 0.000 0.000 0.208 150 K C 1.785 178.477 176.600 0.153 0.000 1.048 150 K CA 1.767 58.097 56.287 0.071 0.000 0.929 150 K CB -0.310 32.254 32.500 0.107 0.000 0.713 150 K HN 0.115 nan 8.250 nan 0.000 0.439 151 A N -0.942 121.988 122.820 0.184 0.000 1.943 151 A HA 0.016 4.336 4.320 0.000 0.000 0.213 151 A C 0.425 178.095 177.584 0.144 0.000 1.181 151 A CA 0.114 52.256 52.037 0.174 0.000 0.653 151 A CB -0.669 18.355 19.000 0.039 0.000 0.833 151 A HN 0.394 nan 8.150 nan 0.000 0.451 152 Y N 1.130 121.461 120.300 0.051 0.000 2.721 152 Y HA 0.288 4.838 4.550 0.000 0.000 0.329 152 Y C 1.436 177.368 175.900 0.053 0.000 1.211 152 Y CA 0.892 59.029 58.100 0.062 0.000 1.512 152 Y CB 0.048 38.604 38.460 0.159 0.000 1.249 152 Y HN 0.593 nan 8.280 nan 0.000 0.549 153 G N 3.748 112.220 108.800 -0.548 0.000 2.179 153 G HA2 -0.389 3.571 3.960 0.000 0.000 0.260 153 G HA3 -0.389 3.571 3.960 0.000 0.000 0.260 153 G C 0.663 175.463 174.900 -0.166 0.000 0.977 153 G CA 0.691 45.545 45.100 -0.410 0.000 0.641 153 G HN 0.718 nan 8.290 nan 0.000 0.533 154 N N 0.162 118.806 118.700 -0.094 0.000 3.170 154 N HA 0.119 4.859 4.740 0.000 0.000 0.235 154 N C 0.546 176.046 175.510 -0.016 0.000 1.037 154 N CA 0.960 53.994 53.050 -0.026 0.000 1.160 154 N CB 0.137 38.640 38.487 0.026 0.000 1.606 154 N HN 0.466 nan 8.380 nan 0.000 0.580 155 N N 0.843 119.549 118.700 0.009 0.000 2.508 155 N HA 0.295 5.035 4.740 0.000 0.000 0.285 155 N C -0.771 174.710 175.510 -0.047 0.000 1.144 155 N CA -0.449 52.599 53.050 -0.002 0.000 0.978 155 N CB 1.439 39.934 38.487 0.014 0.000 1.180 155 N HN 0.148 nan 8.380 nan 0.000 0.484 156 L N 1.419 122.600 121.223 -0.070 0.000 2.455 156 L HA 0.174 4.514 4.340 0.000 0.000 0.272 156 L C -0.522 176.281 176.870 -0.111 0.000 1.174 156 L CA -0.313 54.440 54.840 -0.146 0.000 0.869 156 L CB 0.529 42.441 42.059 -0.245 0.000 1.130 156 L HN 0.310 nan 8.230 nan 0.000 0.474 157 V N 3.423 123.295 119.914 -0.070 0.000 2.370 157 V HA 0.241 4.361 4.120 0.000 0.000 0.283 157 V C 0.225 176.344 176.094 0.041 0.000 1.023 157 V CA -0.274 62.029 62.300 0.005 0.000 0.857 157 V CB 1.653 33.531 31.823 0.092 0.000 0.985 157 V HN 0.819 nan 8.190 nan 0.000 0.443 158 S N 5.274 121.070 115.700 0.159 0.000 2.501 158 S HA 0.787 5.257 4.470 0.000 0.000 0.301 158 S C -1.266 173.586 174.600 0.421 0.000 1.096 158 S CA -0.430 58.011 58.200 0.402 0.000 1.063 158 S CB 1.075 64.649 63.200 0.623 0.000 1.042 158 S HN 0.532 nan 8.310 nan 0.000 0.494 159 F N 3.658 123.750 119.950 0.237 0.000 2.557 159 F HA 0.604 5.131 4.527 -0.000 0.000 0.316 159 F C -1.230 174.647 175.800 0.128 0.000 1.141 159 F CA -1.315 56.727 58.000 0.071 0.000 0.922 159 F CB 1.968 40.989 39.000 0.034 0.000 1.194 159 F HN 0.613 nan 8.300 nan 0.000 0.443 160 D N 8.420 128.609 120.400 -0.353 0.000 2.364 160 D HA 0.370 5.010 4.640 0.000 0.000 0.251 160 D C -2.142 173.844 176.300 -0.523 0.000 1.282 160 D CA -2.062 51.714 54.000 -0.374 0.000 0.927 160 D CB 1.748 42.508 40.800 -0.066 0.000 1.267 160 D HN 0.217 nan 8.370 nan 0.000 0.531 161 P HA 0.012 nan 4.420 nan 0.000 0.218 161 P C 1.072 178.275 177.300 -0.163 0.000 1.149 161 P CA 1.435 64.217 63.100 -0.529 0.000 0.817 161 P CB 0.238 31.449 31.700 -0.814 0.000 0.785 162 G N 0.538 109.239 108.800 -0.165 0.000 2.574 162 G HA2 -0.370 3.590 3.960 0.000 0.000 0.286 162 G HA3 -0.370 3.590 3.960 0.000 0.000 0.286 162 G C 0.818 175.711 174.900 -0.011 0.000 1.212 162 G CA 0.883 45.947 45.100 -0.061 0.000 0.979 162 G HN 0.252 nan 8.290 nan 0.000 0.557 163 Q N 0.233 120.033 119.800 -0.000 0.000 2.291 163 Q HA 0.081 4.421 4.340 0.000 0.000 0.206 163 Q C 1.851 177.878 176.000 0.045 0.000 0.976 163 Q CA 1.685 57.490 55.803 0.004 0.000 0.875 163 Q CB 0.018 28.734 28.738 -0.036 0.000 0.927 163 Q HN 0.564 nan 8.270 nan 0.000 0.450 164 D N -0.328 120.136 120.400 0.107 0.000 2.349 164 D HA -0.034 4.606 4.640 0.000 0.000 0.224 164 D C 1.380 177.855 176.300 0.292 0.000 1.029 164 D CA 0.030 54.160 54.000 0.217 0.000 0.879 164 D CB 0.124 41.139 40.800 0.358 0.000 0.906 164 D HN 0.152 nan 8.370 nan 0.000 0.528 165 L N 1.693 123.043 121.223 0.211 0.000 2.051 165 L HA -0.151 4.189 4.340 0.000 0.000 0.214 165 L C -0.980 176.049 176.870 0.266 0.000 1.076 165 L CA 2.070 57.045 54.840 0.224 0.000 0.758 165 L CB -1.289 40.783 42.059 0.021 0.000 0.890 165 L HN -0.022 nan 8.230 nan 0.000 0.433 166 P HA -0.182 nan 4.420 nan 0.000 0.221 166 P C 1.184 178.519 177.300 0.059 0.000 1.145 166 P CA 1.285 64.428 63.100 0.072 0.000 0.795 166 P CB -0.185 31.528 31.700 0.021 0.000 0.775 167 Q N -1.948 117.886 119.800 0.058 0.000 2.378 167 Q HA -0.075 4.265 4.340 0.000 0.000 0.205 167 Q C 0.060 175.980 176.000 -0.133 0.000 0.954 167 Q CA 0.631 56.379 55.803 -0.093 0.000 0.901 167 Q CB -0.301 28.310 28.738 -0.211 0.000 0.981 167 Q HN 0.394 nan 8.270 nan 0.000 0.483 168 Y N 2.042 122.348 120.300 0.010 0.000 2.393 168 Y HA 0.027 4.577 4.550 0.000 0.000 0.338 168 Y C 1.005 176.899 175.900 -0.010 0.000 1.029 168 Y CA -0.646 57.465 58.100 0.018 0.000 1.239 168 Y CB 0.576 39.069 38.460 0.056 0.000 1.170 168 Y HN -0.037 nan 8.280 nan 0.000 0.515 169 S N 2.719 118.467 115.700 0.080 0.000 2.584 169 S HA 0.046 4.516 4.470 0.000 0.000 0.270 169 S C 1.456 176.086 174.600 0.050 0.000 1.346 169 S CA -0.591 57.633 58.200 0.040 0.000 1.018 169 S CB 1.014 64.218 63.200 0.007 0.000 0.899 169 S HN 0.879 nan 8.310 nan 0.000 0.542 170 K N 0.904 121.303 120.400 -0.002 0.000 2.044 170 K HA -0.225 4.095 4.320 0.000 0.000 0.210 170 K C 1.835 178.406 176.600 -0.048 0.000 1.049 170 K CA 2.178 58.436 56.287 -0.049 0.000 0.927 170 K CB -0.378 32.079 32.500 -0.072 0.000 0.713 170 K HN 0.754 nan 8.250 nan 0.000 0.443 171 E N 0.240 120.424 120.200 -0.025 0.000 2.051 171 E HA -0.154 4.197 4.350 0.000 0.000 0.192 171 E C 2.018 178.619 176.600 0.002 0.000 0.991 171 E CA 1.680 58.069 56.400 -0.019 0.000 0.799 171 E CB -0.053 29.640 29.700 -0.013 0.000 0.748 171 E HN 0.341 nan 8.360 nan 0.000 0.449 172 M N -0.304 119.316 119.600 0.033 0.000 2.175 172 M HA -0.057 4.423 4.480 0.000 0.000 0.264 172 M C 2.183 178.554 176.300 0.119 0.000 1.063 172 M CA 0.844 56.184 55.300 0.067 0.000 1.119 172 M CB -0.324 32.324 32.600 0.080 0.000 1.377 172 M HN 0.170 nan 8.290 nan 0.000 0.415 173 L N 0.873 122.179 121.223 0.140 0.000 2.056 173 L HA -0.117 4.223 4.340 0.000 0.000 0.207 173 L C 2.191 179.068 176.870 0.011 0.000 1.078 173 L CA 1.388 56.291 54.840 0.104 0.000 0.749 173 L CB -0.815 41.270 42.059 0.043 0.000 0.901 173 L HN 0.173 nan 8.230 nan 0.000 0.433 174 L N -0.094 121.100 121.223 -0.048 0.000 2.017 174 L HA -0.213 4.128 4.340 0.000 0.000 0.208 174 L C 2.476 179.340 176.870 -0.010 0.000 1.073 174 L CA 2.213 57.007 54.840 -0.077 0.000 0.745 174 L CB -0.867 41.126 42.059 -0.109 0.000 0.894 174 L HN 0.533 nan 8.230 nan 0.000 0.432 175 E N -0.527 119.675 120.200 0.003 0.000 2.110 175 E HA -0.223 4.127 4.350 0.000 0.000 0.193 175 E C 2.203 178.828 176.600 0.042 0.000 0.988 175 E CA 1.581 58.002 56.400 0.036 0.000 0.804 175 E CB -0.205 29.507 29.700 0.019 0.000 0.745 175 E HN 0.656 nan 8.360 nan 0.000 0.458 176 I N 0.570 121.102 120.570 -0.064 0.000 2.252 176 I HA -0.255 3.915 4.170 0.000 0.000 0.245 176 I C 2.247 178.258 176.117 -0.177 0.000 1.102 176 I CA 0.883 62.047 61.300 -0.226 0.000 1.385 176 I CB -0.163 37.519 38.000 -0.530 0.000 1.064 176 I HN 0.197 nan 8.210 nan 0.000 0.414 177 I N 0.574 121.122 120.570 -0.037 0.000 2.361 177 I HA -0.248 3.922 4.170 0.000 0.000 0.251 177 I C 2.176 178.270 176.117 -0.039 0.000 1.133 177 I CA 1.353 62.693 61.300 0.067 0.000 1.413 177 I CB -0.298 37.816 38.000 0.191 0.000 1.073 177 I HN 0.236 nan 8.210 nan 0.000 0.424 178 E N -0.320 119.824 120.200 -0.093 0.000 2.418 178 E HA -0.128 4.222 4.350 0.000 0.000 0.197 178 E C 0.736 176.881 176.600 -0.759 0.000 1.026 178 E CA 0.607 56.844 56.400 -0.272 0.000 0.862 178 E CB 0.057 29.644 29.700 -0.189 0.000 0.799 178 E HN 0.590 nan 8.360 nan 0.000 0.518 179 H N -0.292 118.433 119.070 -0.576 0.000 2.472 179 H HA 0.239 4.795 4.556 0.000 0.000 0.287 179 H C -0.409 174.515 175.328 -0.672 0.000 1.112 179 H CA 0.086 55.533 56.048 -1.003 0.000 1.021 179 H CB 0.658 30.129 29.762 -0.484 0.000 1.635 179 H HN -0.101 nan 8.280 nan 0.000 0.559 180 T N 0.499 114.832 114.554 -0.368 0.000 2.861 180 T HA 0.196 4.546 4.350 0.000 0.000 0.287 180 T C 1.036 175.807 174.700 0.119 0.000 1.003 180 T CA -0.660 61.436 62.100 -0.007 0.000 0.977 180 T CB 2.134 71.057 68.868 0.090 0.000 0.996 180 T HN 0.354 nan 8.240 nan 0.000 0.448 181 N N 1.163 119.944 118.700 0.134 0.000 2.333 181 N HA 0.098 4.838 4.740 0.000 0.000 0.183 181 N C -0.411 175.186 175.510 0.145 0.000 1.030 181 N CA 0.838 53.916 53.050 0.046 0.000 0.867 181 N CB 0.241 38.574 38.487 -0.256 0.000 1.027 181 N HN 0.380 nan 8.380 nan 0.000 0.435 182 F N 1.489 121.471 119.950 0.053 0.000 2.426 182 F HA 0.421 4.948 4.527 0.000 0.000 0.348 182 F C -0.096 175.680 175.800 -0.040 0.000 1.124 182 F CA -1.366 56.583 58.000 -0.084 0.000 1.008 182 F CB 0.937 39.870 39.000 -0.113 0.000 1.139 182 F HN -0.145 nan 8.300 nan 0.000 0.452 183 L N 5.004 126.241 121.223 0.024 0.000 2.305 183 L HA 0.620 4.960 4.340 0.000 0.000 0.284 183 L C -1.538 175.190 176.870 -0.237 0.000 1.013 183 L CA -0.454 54.401 54.840 0.025 0.000 0.819 183 L CB 0.499 42.605 42.059 0.077 0.000 1.227 183 L HN 0.320 nan 8.230 nan 0.000 0.417 184 F N 5.808 125.710 119.950 -0.079 0.000 2.458 184 F HA 0.706 5.233 4.527 0.000 0.000 0.336 184 F C 0.139 175.841 175.800 -0.163 0.000 1.114 184 F CA -0.361 57.556 58.000 -0.138 0.000 0.987 184 F CB 1.725 40.669 39.000 -0.093 0.000 1.130 184 F HN 0.303 nan 8.300 nan 0.000 0.458 185 M N 1.950 121.555 119.600 0.008 0.000 2.531 185 M HA 0.317 4.797 4.480 0.000 0.000 0.286 185 M C -0.731 175.546 176.300 -0.038 0.000 1.232 185 M CA -1.030 54.261 55.300 -0.015 0.000 0.877 185 M CB 2.302 34.921 32.600 0.032 0.000 1.726 185 M HN 0.424 nan 8.290 nan 0.000 0.463 186 N N 1.618 120.305 118.700 -0.022 0.000 2.371 186 N HA 0.072 4.812 4.740 0.000 0.000 0.243 186 N C 0.767 176.249 175.510 -0.046 0.000 1.287 186 N CA 0.201 53.224 53.050 -0.045 0.000 0.911 186 N CB 0.839 39.340 38.487 0.024 0.000 1.142 186 N HN 0.606 nan 8.380 nan 0.000 0.451 187 K N 0.803 121.111 120.400 -0.153 0.000 2.103 187 K HA -0.205 4.115 4.320 0.000 0.000 0.207 187 K C 1.116 177.671 176.600 -0.074 0.000 1.048 187 K CA 1.655 57.854 56.287 -0.146 0.000 0.930 187 K CB -0.428 31.906 32.500 -0.277 0.000 0.716 187 K HN 0.569 nan 8.250 nan 0.000 0.444 188 H N 1.017 120.122 119.070 0.059 0.000 2.326 188 H HA -0.015 4.541 4.556 0.000 0.000 0.301 188 H C 1.988 177.339 175.328 0.038 0.000 1.081 188 H CA 1.683 57.758 56.048 0.045 0.000 1.334 188 H CB 0.044 29.821 29.762 0.026 0.000 1.385 188 H HN 0.395 nan 8.280 nan 0.000 0.504 189 E N 0.254 120.543 120.200 0.149 0.000 2.077 189 E HA -0.183 4.167 4.350 0.000 0.000 0.193 189 E C 1.687 178.324 176.600 0.062 0.000 0.989 189 E CA 1.036 57.479 56.400 0.071 0.000 0.800 189 E CB -0.137 29.580 29.700 0.028 0.000 0.746 189 E HN 0.350 nan 8.360 nan 0.000 0.452 190 F N 2.021 121.943 119.950 -0.047 0.000 2.134 190 F HA -0.166 4.361 4.527 0.000 0.000 0.299 190 F C 1.878 177.682 175.800 0.007 0.000 1.097 190 F CA 1.530 59.494 58.000 -0.060 0.000 1.264 190 F CB 0.029 38.967 39.000 -0.104 0.000 1.001 190 F HN -0.062 nan 8.300 nan 0.000 0.479 191 E N -0.055 120.143 120.200 -0.004 0.000 2.017 191 E HA -0.217 4.133 4.350 0.000 0.000 0.193 191 E C 2.309 178.856 176.600 -0.088 0.000 0.997 191 E CA 1.288 57.655 56.400 -0.055 0.000 0.804 191 E CB -0.139 29.595 29.700 0.058 0.000 0.757 191 E HN 0.255 nan 8.360 nan 0.000 0.448 192 R N 0.658 121.139 120.500 -0.032 0.000 2.083 192 R HA -0.126 4.214 4.340 0.000 0.000 0.237 192 R C 2.287 178.544 176.300 -0.071 0.000 1.137 192 R CA 1.406 57.486 56.100 -0.035 0.000 0.951 192 R CB -1.256 29.041 30.300 -0.005 0.000 0.851 192 R HN 0.201 nan 8.270 nan 0.000 0.434 193 A N 1.223 123.990 122.820 -0.088 0.000 1.883 193 A HA -0.166 4.154 4.320 0.000 0.000 0.217 193 A C 2.450 179.961 177.584 -0.122 0.000 1.186 193 A CA 2.167 54.150 52.037 -0.091 0.000 0.624 193 A CB -0.628 18.341 19.000 -0.052 0.000 0.822 193 A HN 0.354 nan 8.150 nan 0.000 0.444 194 S N 0.360 115.945 115.700 -0.193 0.000 2.402 194 S HA -0.128 4.342 4.470 0.000 0.000 0.229 194 S C 1.867 176.397 174.600 -0.117 0.000 1.021 194 S CA 1.116 59.217 58.200 -0.166 0.000 0.974 194 S CB -0.421 62.576 63.200 -0.338 0.000 0.800 194 S HN 0.644 nan 8.310 nan 0.000 0.484 195 N N 1.648 120.286 118.700 -0.105 0.000 2.106 195 N HA -0.029 4.711 4.740 0.000 0.000 0.188 195 N C 1.703 177.166 175.510 -0.079 0.000 1.029 195 N CA 0.747 53.756 53.050 -0.069 0.000 0.848 195 N CB -0.708 37.751 38.487 -0.047 0.000 1.007 195 N HN 0.252 nan 8.380 nan 0.000 0.423 196 L N 1.248 122.415 121.223 -0.093 0.000 2.012 196 L HA -0.068 4.272 4.340 0.000 0.000 0.210 196 L C 1.859 178.634 176.870 -0.158 0.000 1.073 196 L CA 1.543 56.322 54.840 -0.102 0.000 0.748 196 L CB -0.584 41.421 42.059 -0.090 0.000 0.891 196 L HN 0.124 nan 8.230 nan 0.000 0.431 197 L N -0.742 120.326 121.223 -0.259 0.000 2.492 197 L HA 0.028 4.368 4.340 0.000 0.000 0.223 197 L C 0.814 177.520 176.870 -0.273 0.000 1.132 197 L CA 0.466 55.022 54.840 -0.473 0.000 0.850 197 L CB -0.477 40.950 42.059 -1.055 0.000 0.966 197 L HN 0.464 nan 8.230 nan 0.000 0.454 198 N N 0.236 118.872 118.700 -0.107 0.000 2.727 198 N HA -0.253 4.487 4.740 0.000 0.000 0.249 198 N C -0.584 175.028 175.510 0.171 0.000 1.048 198 N CA 0.555 53.614 53.050 0.014 0.000 0.714 198 N CB -1.350 37.148 38.487 0.019 0.000 0.959 198 N HN 0.251 nan 8.380 nan 0.000 0.544 199 F N 0.027 119.859 119.950 -0.196 0.000 2.450 199 F HA 0.328 4.855 4.527 0.000 0.000 0.332 199 F C 1.101 176.814 175.800 -0.145 0.000 1.093 199 F CA -1.007 56.826 58.000 -0.279 0.000 1.003 199 F CB 1.342 39.949 39.000 -0.654 0.000 1.151 199 F HN 0.042 nan 8.300 nan 0.000 0.474 200 E N 2.142 122.331 120.200 -0.018 0.000 2.254 200 E HA 0.259 4.609 4.350 0.000 0.000 0.261 200 E C 0.917 177.587 176.600 0.117 0.000 1.051 200 E CA -0.555 55.871 56.400 0.043 0.000 0.902 200 E CB 1.452 31.144 29.700 -0.012 0.000 1.168 200 E HN 0.635 nan 8.360 nan 0.000 0.423 201 I N 1.480 122.145 120.570 0.158 0.000 2.145 201 I HA -0.355 3.816 4.170 0.000 0.000 0.244 201 I C 1.483 177.636 176.117 0.061 0.000 1.075 201 I CA 1.466 62.834 61.300 0.114 0.000 1.332 201 I CB -0.171 37.660 38.000 -0.282 0.000 1.033 201 I HN 0.560 nan 8.210 nan 0.000 0.410 202 D N 0.479 120.852 120.400 -0.044 0.000 2.218 202 D HA -0.165 4.475 4.640 0.000 0.000 0.204 202 D C 1.774 177.969 176.300 -0.175 0.000 0.976 202 D CA 1.018 54.971 54.000 -0.078 0.000 0.853 202 D CB -0.393 40.363 40.800 -0.075 0.000 0.939 202 D HN 0.397 nan 8.370 nan 0.000 0.481 203 D N -0.222 119.958 120.400 -0.366 0.000 2.117 203 D HA -0.152 4.488 4.640 0.000 0.000 0.197 203 D C 2.021 177.920 176.300 -0.670 0.000 0.987 203 D CA 0.785 54.300 54.000 -0.809 0.000 0.829 203 D CB -0.341 39.414 40.800 -1.741 0.000 0.961 203 D HN 0.366 nan 8.370 nan 0.000 0.460 204 Y N 0.683 120.816 120.300 -0.278 0.000 2.145 204 Y HA -0.144 4.406 4.550 0.000 0.000 0.286 204 Y C 2.389 178.285 175.900 -0.007 0.000 1.145 204 Y CA 0.362 58.472 58.100 0.016 0.000 1.148 204 Y CB -0.220 38.319 38.460 0.132 0.000 0.981 204 Y HN -0.043 nan 8.280 nan 0.000 0.507 205 L N 0.523 121.825 121.223 0.132 0.000 2.362 205 L HA -0.159 4.181 4.340 0.000 0.000 0.219 205 L C 1.844 178.736 176.870 0.037 0.000 1.134 205 L CA 1.594 56.485 54.840 0.085 0.000 0.807 205 L CB -1.110 40.988 42.059 0.065 0.000 0.927 205 L HN 0.413 nan 8.230 nan 0.000 0.447 206 E N -0.660 119.525 120.200 -0.025 0.000 2.268 206 E HA -0.183 4.167 4.350 0.000 0.000 0.195 206 E C 1.967 178.568 176.600 0.001 0.000 0.995 206 E CA 0.774 57.154 56.400 -0.033 0.000 0.836 206 E CB 0.164 29.805 29.700 -0.098 0.000 0.763 206 E HN 0.434 nan 8.360 nan 0.000 0.491 207 R N -0.195 120.323 120.500 0.029 0.000 2.221 207 R HA 0.087 4.427 4.340 0.000 0.000 0.195 207 R C 0.707 177.051 176.300 0.075 0.000 0.956 207 R CA 0.197 56.321 56.100 0.040 0.000 1.064 207 R CB 0.828 31.162 30.300 0.056 0.000 1.049 207 R HN 0.007 nan 8.270 nan 0.000 0.534 208 V N -1.664 118.324 119.914 0.123 0.000 2.994 208 V HA 0.386 4.506 4.120 0.000 0.000 0.318 208 V C 0.018 176.208 176.094 0.160 0.000 1.085 208 V CA -0.783 61.608 62.300 0.153 0.000 0.998 208 V CB 2.174 34.107 31.823 0.182 0.000 1.063 208 V HN -0.067 nan 8.190 nan 0.000 0.447 209 D N 1.483 122.000 120.400 0.195 0.000 2.213 209 D HA 0.316 4.956 4.640 0.000 0.000 0.205 209 D C 0.700 177.136 176.300 0.227 0.000 0.961 209 D CA 1.837 55.967 54.000 0.218 0.000 0.853 209 D CB 0.692 41.645 40.800 0.257 0.000 0.967 209 D HN 0.972 nan 8.370 nan 0.000 0.496 210 A N 0.468 123.430 122.820 0.237 0.000 2.488 210 A HA 0.520 4.841 4.320 0.000 0.000 0.298 210 A C -1.739 175.826 177.584 -0.031 0.000 1.044 210 A CA -0.637 51.445 52.037 0.074 0.000 0.693 210 A CB 1.594 20.541 19.000 -0.089 0.000 1.272 210 A HN 0.066 nan 8.150 nan 0.000 0.402 211 L N 2.972 124.165 121.223 -0.049 0.000 2.325 211 L HA 0.816 5.156 4.340 0.000 0.000 0.281 211 L C -1.544 175.201 176.870 -0.209 0.000 1.004 211 L CA -0.356 54.415 54.840 -0.116 0.000 0.823 211 L CB 0.882 42.921 42.059 -0.033 0.000 1.236 211 L HN 0.495 nan 8.230 nan 0.000 0.415 212 I N 6.187 126.499 120.570 -0.429 0.000 2.355 212 I HA 0.417 4.587 4.170 0.000 0.000 0.288 212 I C -0.549 175.385 176.117 -0.304 0.000 0.999 212 I CA -0.350 60.693 61.300 -0.428 0.000 1.163 212 I CB 1.761 39.310 38.000 -0.750 0.000 1.316 212 I HN 0.267 nan 8.210 nan 0.000 0.454 213 V N 5.314 125.056 119.914 -0.287 0.000 2.357 213 V HA 0.451 4.571 4.120 0.000 0.000 0.284 213 V C 0.438 176.369 176.094 -0.272 0.000 1.018 213 V CA -0.652 61.462 62.300 -0.311 0.000 0.841 213 V CB 1.418 32.940 31.823 -0.501 0.000 0.991 213 V HN 0.843 nan 8.190 nan 0.000 0.437 214 T N 1.642 116.039 114.554 -0.263 0.000 2.913 214 T HA 0.558 4.908 4.350 0.000 0.000 0.287 214 T C 0.019 174.588 174.700 -0.219 0.000 1.008 214 T CA -0.791 61.129 62.100 -0.300 0.000 1.067 214 T CB 1.262 69.889 68.868 -0.403 0.000 0.996 214 T HN 0.811 nan 8.240 nan 0.000 0.513 215 K N 1.036 121.321 120.400 -0.191 0.000 3.165 215 K HA 0.524 4.844 4.320 0.000 0.000 0.206 215 K C 1.011 177.544 176.600 -0.112 0.000 1.123 215 K CA -0.694 55.503 56.287 -0.150 0.000 0.978 215 K CB 0.056 32.482 32.500 -0.124 0.000 0.749 215 K HN 1.020 nan 8.250 nan 0.000 0.454 216 G N 2.384 111.118 108.800 -0.110 0.000 2.651 216 G HA2 -0.494 3.466 3.960 0.000 0.000 0.315 216 G HA3 -0.494 3.466 3.960 0.000 0.000 0.315 216 G C 0.954 175.824 174.900 -0.049 0.000 1.258 216 G CA 1.074 46.137 45.100 -0.062 0.000 1.002 216 G HN 0.722 nan 8.290 nan 0.000 0.551 217 S N 0.309 115.992 115.700 -0.029 0.000 2.547 217 S HA 0.067 4.537 4.470 0.000 0.000 0.235 217 S C 1.613 176.195 174.600 -0.029 0.000 0.980 217 S CA 1.780 59.965 58.200 -0.025 0.000 0.941 217 S CB -0.040 63.152 63.200 -0.014 0.000 0.763 217 S HN 0.684 nan 8.310 nan 0.000 0.532 218 K N 1.097 121.473 120.400 -0.039 0.000 2.404 218 K HA 0.334 4.654 4.320 0.000 0.000 0.194 218 K C 1.355 177.926 176.600 -0.048 0.000 1.023 218 K CA 0.339 56.603 56.287 -0.039 0.000 1.094 218 K CB 0.146 32.622 32.500 -0.040 0.000 0.841 218 K HN 0.522 nan 8.250 nan 0.000 0.523 219 G N 1.708 110.474 108.800 -0.056 0.000 2.503 219 G HA2 -0.271 3.689 3.960 0.000 0.000 0.235 219 G HA3 -0.271 3.689 3.960 0.000 0.000 0.235 219 G C -0.442 174.400 174.900 -0.097 0.000 1.179 219 G CA -0.179 44.889 45.100 -0.053 0.000 0.944 219 G HN 0.437 nan 8.290 nan 0.000 0.580 220 S N -2.553 113.095 115.700 -0.088 0.000 2.615 220 S HA 0.748 5.218 4.470 0.000 0.000 0.268 220 S C -1.306 173.211 174.600 -0.139 0.000 1.146 220 S CA 0.245 58.359 58.200 -0.143 0.000 0.818 220 S CB 1.752 64.839 63.200 -0.189 0.000 1.111 220 S HN 2.308 nan 8.310 nan 0.000 0.465 221 V N 1.131 120.910 119.914 -0.225 0.000 2.760 221 V HA 0.678 4.798 4.120 0.000 0.000 0.309 221 V C -1.711 174.115 176.094 -0.445 0.000 1.077 221 V CA -0.937 61.141 62.300 -0.370 0.000 0.910 221 V CB 1.453 32.959 31.823 -0.528 0.000 1.008 221 V HN 0.912 nan 8.190 nan 0.000 0.424 222 I N 7.296 127.632 120.570 -0.390 0.000 2.339 222 I HA 0.452 4.622 4.170 0.000 0.000 0.290 222 I C -1.190 174.695 176.117 -0.387 0.000 0.994 222 I CA -0.393 60.730 61.300 -0.295 0.000 1.191 222 I CB 1.380 39.339 38.000 -0.068 0.000 1.343 222 I HN 0.536 nan 8.210 nan 0.000 0.458 223 Y N 4.371 124.609 120.300 -0.105 0.000 2.328 223 Y HA 0.513 5.063 4.550 0.000 0.000 0.337 223 Y C 0.854 176.735 175.900 -0.032 0.000 1.008 223 Y CA -0.643 57.418 58.100 -0.064 0.000 1.129 223 Y CB 1.754 40.166 38.460 -0.080 0.000 1.185 223 Y HN 0.564 nan 8.280 nan 0.000 0.476 224 T N -1.708 112.931 114.554 0.141 0.000 2.883 224 T HA 0.377 4.727 4.350 0.000 0.000 0.284 224 T C 0.727 175.494 174.700 0.112 0.000 1.041 224 T CA -1.061 61.109 62.100 0.116 0.000 1.007 224 T CB 1.564 70.488 68.868 0.095 0.000 1.220 224 T HN 0.412 nan 8.240 nan 0.000 0.552 225 K N 0.274 120.730 120.400 0.094 0.000 2.211 225 K HA -0.039 4.281 4.320 0.000 0.000 0.204 225 K C 1.506 178.145 176.600 0.064 0.000 1.047 225 K CA 1.636 57.967 56.287 0.073 0.000 0.935 225 K CB -0.130 32.408 32.500 0.065 0.000 0.728 225 K HN 0.528 nan 8.250 nan 0.000 0.452 226 D N -0.019 120.421 120.400 0.066 0.000 2.262 226 D HA 0.007 4.647 4.640 0.000 0.000 0.212 226 D C 0.247 176.579 176.300 0.054 0.000 0.964 226 D CA 0.808 54.840 54.000 0.054 0.000 0.875 226 D CB 0.398 41.228 40.800 0.050 0.000 0.996 226 D HN 0.298 nan 8.370 nan 0.000 0.497 227 K N -0.431 120.006 120.400 0.063 0.000 2.548 227 K HA 0.444 4.764 4.320 0.000 0.000 0.282 227 K C -1.055 175.578 176.600 0.055 0.000 1.006 227 K CA -0.968 55.350 56.287 0.052 0.000 0.892 227 K CB 2.367 34.885 32.500 0.030 0.000 1.499 227 K HN -0.285 nan 8.250 nan 0.000 0.433 228 K N 1.971 122.385 120.400 0.023 0.000 2.358 228 K HA 0.401 4.721 4.320 0.000 0.000 0.260 228 K C -1.378 175.159 176.600 -0.105 0.000 0.956 228 K CA -0.642 55.614 56.287 -0.052 0.000 0.834 228 K CB 0.945 33.458 32.500 0.021 0.000 1.102 228 K HN 0.624 nan 8.250 nan 0.000 0.431 229 I N 4.196 124.662 120.570 -0.172 0.000 2.355 229 I HA 0.183 4.353 4.170 0.000 0.000 0.288 229 I C -0.241 175.785 176.117 -0.152 0.000 0.999 229 I CA -0.663 60.567 61.300 -0.117 0.000 1.163 229 I CB 1.720 39.677 38.000 -0.072 0.000 1.316 229 I HN 0.494 nan 8.210 nan 0.000 0.454 230 E N 6.880 127.016 120.200 -0.106 0.000 2.229 230 E HA 0.404 4.754 4.350 0.000 0.000 0.283 230 E C -0.786 175.784 176.600 -0.050 0.000 1.030 230 E CA -0.548 55.795 56.400 -0.096 0.000 0.836 230 E CB 1.651 31.310 29.700 -0.069 0.000 1.068 230 E HN 0.350 nan 8.360 nan 0.000 0.401 231 I N 5.191 125.738 120.570 -0.038 0.000 2.362 231 I HA 0.259 4.429 4.170 0.000 0.000 0.289 231 I C -2.067 174.048 176.117 -0.003 0.000 0.994 231 I CA -2.870 58.433 61.300 0.004 0.000 1.158 231 I CB 0.834 38.881 38.000 0.077 0.000 1.315 231 I HN 0.259 nan 8.210 nan 0.000 0.451 232 P HA 0.055 nan 4.420 nan 0.000 0.272 232 P C -0.226 177.036 177.300 -0.064 0.000 1.230 232 P CA -0.350 62.736 63.100 -0.025 0.000 0.788 232 P CB 1.046 32.757 31.700 0.018 0.000 0.949 233 C N 3.182 122.446 119.300 -0.061 0.000 2.585 233 C HA 0.381 4.841 4.460 0.000 0.000 0.406 233 C C 0.524 175.422 174.990 -0.153 0.000 1.312 233 C CA -0.381 58.593 59.018 -0.074 0.000 1.924 233 C CB -1.977 25.735 27.740 -0.047 0.000 2.578 233 C HN 0.380 nan 8.230 nan 0.000 0.580 234 I N 6.311 126.769 120.570 -0.188 0.000 2.321 234 I HA 0.229 4.399 4.170 0.000 0.000 0.291 234 I C 0.489 176.505 176.117 -0.168 0.000 0.998 234 I CA -0.093 61.038 61.300 -0.281 0.000 1.227 234 I CB 0.731 38.552 38.000 -0.298 0.000 1.368 234 I HN 0.658 nan 8.210 nan 0.000 0.466 235 K N 4.577 124.903 120.400 -0.124 0.000 2.569 235 K HA 0.120 4.440 4.320 0.000 0.000 0.280 235 K C 0.078 176.587 176.600 -0.152 0.000 0.984 235 K CA -0.009 56.221 56.287 -0.096 0.000 1.064 235 K CB 0.485 32.952 32.500 -0.054 0.000 0.866 235 K HN 0.707 nan 8.250 nan 0.000 0.492 236 A N 2.257 124.995 122.820 -0.137 0.000 2.248 236 A HA 0.575 4.895 4.320 0.000 0.000 0.316 236 A C 0.138 177.640 177.584 -0.136 0.000 1.101 236 A CA -0.291 51.640 52.037 -0.177 0.000 0.875 236 A CB 1.034 19.957 19.000 -0.128 0.000 1.207 236 A HN 0.740 nan 8.150 nan 0.000 0.504 237 G N 0.170 108.889 108.800 -0.135 0.000 2.404 237 G HA2 0.491 4.451 3.960 0.000 0.000 0.316 237 G HA3 0.491 4.451 3.960 0.000 0.000 0.316 237 G C -0.421 174.449 174.900 -0.051 0.000 1.074 237 G CA -0.469 44.583 45.100 -0.080 0.000 0.989 237 G HN 0.832 nan 8.290 nan 0.000 0.430 238 K N 0.585 120.962 120.400 -0.038 0.000 6.088 238 K HA -0.182 4.138 4.320 0.000 0.000 0.624 238 K C 0.142 176.728 176.600 -0.023 0.000 1.685 238 K CA -0.047 56.226 56.287 -0.024 0.000 1.516 238 K CB -0.607 31.884 32.500 -0.014 0.000 1.815 238 K HN 0.369 nan 8.250 nan 0.000 0.319 239 V N 5.744 125.645 119.914 -0.022 0.000 2.439 239 V HA -0.002 4.119 4.120 0.000 0.000 0.271 239 V C 1.606 177.693 176.094 -0.011 0.000 1.040 239 V CA -0.015 62.274 62.300 -0.018 0.000 1.002 239 V CB 0.652 32.466 31.823 -0.015 0.000 1.000 239 V HN 0.575 nan 8.190 nan 0.000 0.477 240 I N 2.335 122.896 120.570 -0.014 0.000 3.039 240 I HA 0.264 4.434 4.170 0.000 0.000 0.270 240 I C 0.506 176.610 176.117 -0.022 0.000 1.150 240 I CA 0.903 62.194 61.300 -0.015 0.000 1.448 240 I CB 0.109 38.098 38.000 -0.018 0.000 1.197 240 I HN 0.685 nan 8.210 nan 0.000 0.450 241 D N 1.545 121.927 120.400 -0.030 0.000 2.764 241 D HA 0.231 4.871 4.640 0.000 0.000 0.227 241 D C -2.229 174.057 176.300 -0.024 0.000 1.347 241 D CA -1.432 52.543 54.000 -0.041 0.000 0.953 241 D CB 2.282 43.022 40.800 -0.102 0.000 1.476 241 D HN -0.144 nan 8.370 nan 0.000 0.585 242 P HA -0.020 nan 4.420 nan 0.000 0.236 242 P C 1.063 178.372 177.300 0.015 0.000 1.177 242 P CA 0.388 63.497 63.100 0.014 0.000 0.773 242 P CB 0.346 32.067 31.700 0.034 0.000 0.878 243 T N 0.373 114.927 114.554 -0.001 0.000 2.635 243 T HA -0.134 4.216 4.350 0.000 0.000 0.267 243 T C 2.067 176.774 174.700 0.011 0.000 1.040 243 T CA 2.101 64.203 62.100 0.002 0.000 1.156 243 T CB -1.128 67.719 68.868 -0.036 0.000 0.863 243 T HN 0.233 nan 8.240 nan 0.000 0.430 244 G N 0.368 109.170 108.800 0.002 0.000 2.744 244 G HA2 0.232 4.192 3.960 0.000 0.000 0.211 244 G HA3 0.232 4.192 3.960 0.000 0.000 0.211 244 G C 1.666 176.595 174.900 0.048 0.000 1.143 244 G CA 0.678 45.795 45.100 0.029 0.000 0.788 244 G HN 0.566 nan 8.290 nan 0.000 0.534 245 A N 1.086 123.932 122.820 0.043 0.000 1.917 245 A HA 0.058 4.378 4.320 0.000 0.000 0.219 245 A C 2.627 180.256 177.584 0.075 0.000 1.182 245 A CA 2.203 54.275 52.037 0.059 0.000 0.633 245 A CB -0.952 18.071 19.000 0.039 0.000 0.819 245 A HN 0.453 nan 8.150 nan 0.000 0.448 246 G N -0.310 108.517 108.800 0.045 0.000 2.434 246 G HA2 -0.211 3.749 3.960 0.000 0.000 0.214 246 G HA3 -0.211 3.749 3.960 0.000 0.000 0.214 246 G C 1.148 176.078 174.900 0.049 0.000 1.202 246 G CA 1.129 46.244 45.100 0.025 0.000 0.788 246 G HN 0.474 nan 8.290 nan 0.000 0.539 247 D N 0.839 121.269 120.400 0.049 0.000 2.144 247 D HA -0.122 4.518 4.640 0.000 0.000 0.199 247 D C 2.949 179.277 176.300 0.046 0.000 0.984 247 D CA 1.591 55.619 54.000 0.046 0.000 0.834 247 D CB -0.342 40.501 40.800 0.072 0.000 0.955 247 D HN 0.471 nan 8.370 nan 0.000 0.465 248 S N -0.419 115.327 115.700 0.077 0.000 2.428 248 S HA -0.182 4.288 4.470 0.000 0.000 0.230 248 S C 2.135 176.789 174.600 0.090 0.000 1.014 248 S CA 0.275 58.523 58.200 0.079 0.000 0.957 248 S CB -0.743 62.512 63.200 0.090 0.000 0.784 248 S HN 0.345 nan 8.310 nan 0.000 0.499 249 Y N 2.595 122.890 120.300 -0.008 0.000 2.145 249 Y HA -0.129 4.421 4.550 0.000 0.000 0.286 249 Y C 2.525 178.402 175.900 -0.038 0.000 1.145 249 Y CA 1.796 59.901 58.100 0.007 0.000 1.148 249 Y CB -0.204 38.262 38.460 0.011 0.000 0.981 249 Y HN 0.129 nan 8.280 nan 0.000 0.507 250 R N 0.474 120.976 120.500 0.003 0.000 2.096 250 R HA -0.140 4.200 4.340 0.000 0.000 0.235 250 R C 2.506 178.667 176.300 -0.232 0.000 1.127 250 R CA 1.351 57.215 56.100 -0.393 0.000 0.968 250 R CB -1.195 28.680 30.300 -0.709 0.000 0.861 250 R HN 0.488 nan 8.270 nan 0.000 0.440 251 A N 0.047 122.800 122.820 -0.113 0.000 1.877 251 A HA -0.072 4.248 4.320 0.000 0.000 0.216 251 A C 2.401 180.004 177.584 0.031 0.000 1.186 251 A CA 1.858 53.873 52.037 -0.036 0.000 0.620 251 A CB -1.314 17.695 19.000 0.015 0.000 0.822 251 A HN 0.431 nan 8.150 nan 0.000 0.443 252 G N -1.520 107.288 108.800 0.013 0.000 2.414 252 G HA2 -0.198 3.762 3.960 0.000 0.000 0.215 252 G HA3 -0.198 3.762 3.960 0.000 0.000 0.215 252 G C 1.515 176.449 174.900 0.057 0.000 1.188 252 G CA 1.013 46.124 45.100 0.019 0.000 0.783 252 G HN 0.470 nan 8.290 nan 0.000 0.537 253 F N 1.007 120.860 119.950 -0.161 0.000 2.069 253 F HA -0.073 4.454 4.527 0.000 0.000 0.298 253 F C 2.500 178.374 175.800 0.124 0.000 1.113 253 F CA 1.413 59.380 58.000 -0.055 0.000 1.214 253 F CB -0.010 38.984 39.000 -0.008 0.000 0.978 253 F HN 0.035 nan 8.300 nan 0.000 0.474 254 L N -1.078 120.397 121.223 0.419 0.000 2.179 254 L HA -0.153 4.187 4.340 0.000 0.000 0.208 254 L C 2.432 179.482 176.870 0.301 0.000 1.096 254 L CA 0.940 56.017 54.840 0.394 0.000 0.779 254 L CB -0.790 41.382 42.059 0.189 0.000 0.922 254 L HN 0.045 nan 8.230 nan 0.000 0.443 255 S N 0.458 116.288 115.700 0.217 0.000 2.356 255 S HA -0.181 4.289 4.470 0.000 0.000 0.223 255 S C 2.247 176.976 174.600 0.215 0.000 1.032 255 S CA 1.315 59.627 58.200 0.186 0.000 1.005 255 S CB -0.322 62.997 63.200 0.199 0.000 0.867 255 S HN 0.492 nan 8.310 nan 0.000 0.449 256 A N 0.324 123.343 122.820 0.330 0.000 1.933 256 A HA -0.108 4.212 4.320 0.000 0.000 0.218 256 A C 1.947 179.719 177.584 0.314 0.000 1.175 256 A CA 1.433 53.721 52.037 0.419 0.000 0.628 256 A CB -0.880 18.281 19.000 0.268 0.000 0.814 256 A HN 0.571 nan 8.150 nan 0.000 0.444 257 Y N 0.290 120.683 120.300 0.156 0.000 2.145 257 Y HA -0.165 4.385 4.550 0.000 0.000 0.286 257 Y C 2.403 178.380 175.900 0.128 0.000 1.145 257 Y CA 1.963 60.161 58.100 0.163 0.000 1.148 257 Y CB -0.215 38.431 38.460 0.310 0.000 0.981 257 Y HN 0.071 nan 8.280 nan 0.000 0.507 258 V N 0.673 120.728 119.914 0.235 0.000 2.490 258 V HA -0.293 3.827 4.120 0.000 0.000 0.250 258 V C 1.871 177.932 176.094 -0.055 0.000 1.061 258 V CA 2.153 64.512 62.300 0.097 0.000 1.064 258 V CB -0.478 31.415 31.823 0.116 0.000 0.670 258 V HN 0.347 nan 8.190 nan 0.000 0.461 259 K N -0.084 120.279 120.400 -0.062 0.000 2.525 259 K HA 0.185 4.505 4.320 0.000 0.000 0.192 259 K C 1.328 177.726 176.600 -0.336 0.000 1.029 259 K CA 0.688 56.873 56.287 -0.170 0.000 1.029 259 K CB 0.112 32.504 32.500 -0.181 0.000 0.814 259 K HN 0.570 nan 8.250 nan 0.000 0.503 260 G N 0.774 109.382 108.800 -0.320 0.000 2.131 260 G HA2 -0.257 3.703 3.960 0.000 0.000 0.223 260 G HA3 -0.257 3.703 3.960 0.000 0.000 0.223 260 G C -0.381 174.229 174.900 -0.482 0.000 0.990 260 G CA -0.382 44.456 45.100 -0.436 0.000 0.671 260 G HN 0.230 nan 8.290 nan 0.000 0.521 261 Y N 1.281 121.497 120.300 -0.140 0.000 2.354 261 Y HA 0.499 5.049 4.550 0.000 0.000 0.322 261 Y C 1.022 176.855 175.900 -0.111 0.000 1.253 261 Y CA -0.262 57.790 58.100 -0.080 0.000 1.272 261 Y CB 0.741 39.199 38.460 -0.003 0.000 1.255 261 Y HN 0.298 nan 8.280 nan 0.000 0.500 262 D N 0.271 120.728 120.400 0.095 0.000 2.377 262 D HA 0.008 4.648 4.640 0.000 0.000 0.245 262 D C 0.805 177.106 176.300 0.001 0.000 1.196 262 D CA -0.178 53.845 54.000 0.038 0.000 0.962 262 D CB 0.765 41.586 40.800 0.036 0.000 1.127 262 D HN 0.600 nan 8.370 nan 0.000 0.471 263 L N -0.343 120.886 121.223 0.008 0.000 2.042 263 L HA -0.174 4.166 4.340 0.000 0.000 0.210 263 L C 2.584 179.365 176.870 -0.148 0.000 1.076 263 L CA 1.707 56.500 54.840 -0.079 0.000 0.749 263 L CB -0.550 41.526 42.059 0.027 0.000 0.893 263 L HN 0.645 nan 8.230 nan 0.000 0.432 264 E N 0.799 120.959 120.200 -0.066 0.000 2.038 264 E HA -0.322 4.028 4.350 0.000 0.000 0.195 264 E C 2.159 178.694 176.600 -0.110 0.000 1.000 264 E CA 1.784 58.146 56.400 -0.064 0.000 0.803 264 E CB 0.048 29.729 29.700 -0.031 0.000 0.750 264 E HN 0.130 nan 8.360 nan 0.000 0.448 265 K N 0.531 120.870 120.400 -0.101 0.000 2.097 265 K HA -0.121 4.199 4.320 0.000 0.000 0.206 265 K C 1.980 178.437 176.600 -0.237 0.000 1.049 265 K CA 1.756 57.960 56.287 -0.139 0.000 0.933 265 K CB -0.813 31.642 32.500 -0.074 0.000 0.717 265 K HN 0.289 nan 8.250 nan 0.000 0.442 266 C N -0.257 118.843 119.300 -0.333 0.000 2.413 266 C HA -0.053 4.407 4.460 0.000 0.000 0.276 266 C C 2.636 177.233 174.990 -0.656 0.000 1.248 266 C CA 1.123 59.756 59.018 -0.642 0.000 1.742 266 C CB -1.468 25.510 27.740 -1.269 0.000 2.017 266 C HN 0.735 nan 8.230 nan 0.000 0.481 267 G N 0.016 108.554 108.800 -0.438 0.000 2.402 267 G HA2 -0.130 3.830 3.960 0.000 0.000 0.216 267 G HA3 -0.130 3.830 3.960 0.000 0.000 0.216 267 G C 1.569 176.389 174.900 -0.135 0.000 1.162 267 G CA 0.507 45.573 45.100 -0.056 0.000 0.777 267 G HN 0.523 nan 8.290 nan 0.000 0.539 268 L N 0.417 121.549 121.223 -0.151 0.000 2.046 268 L HA -0.043 4.297 4.340 0.000 0.000 0.208 268 L C 2.799 179.542 176.870 -0.211 0.000 1.077 268 L CA 0.476 55.227 54.840 -0.149 0.000 0.747 268 L CB -0.289 41.688 42.059 -0.136 0.000 0.896 268 L HN 0.121 nan 8.230 nan 0.000 0.432 269 I N 0.045 120.451 120.570 -0.274 0.000 2.226 269 I HA -0.186 3.984 4.170 0.000 0.000 0.245 269 I C 2.651 178.607 176.117 -0.270 0.000 1.100 269 I CA 1.663 62.781 61.300 -0.304 0.000 1.374 269 I CB -1.763 36.034 38.000 -0.338 0.000 1.057 269 I HN 0.268 nan 8.210 nan 0.000 0.413 270 G N 0.796 109.358 108.800 -0.397 0.000 2.440 270 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 270 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 270 G C 1.856 176.545 174.900 -0.352 0.000 1.154 270 G CA 1.043 45.748 45.100 -0.659 0.000 0.767 270 G HN 0.492 nan 8.290 nan 0.000 0.552 271 A N 0.905 123.611 122.820 -0.190 0.000 1.930 271 A HA 0.370 4.690 4.320 0.000 0.000 0.217 271 A C 2.742 180.323 177.584 -0.005 0.000 1.175 271 A CA 2.087 54.177 52.037 0.088 0.000 0.627 271 A CB -0.590 18.457 19.000 0.079 0.000 0.815 271 A HN 0.768 nan 8.150 nan 0.000 0.443 272 A N -1.224 121.553 122.820 -0.073 0.000 2.016 272 A HA 0.043 4.363 4.320 0.000 0.000 0.217 272 A C 2.213 179.856 177.584 0.098 0.000 1.162 272 A CA 1.913 53.921 52.037 -0.048 0.000 0.662 272 A CB -0.900 18.053 19.000 -0.078 0.000 0.812 272 A HN 0.403 nan 8.150 nan 0.000 0.450 273 T N 0.370 114.963 114.554 0.065 0.000 2.737 273 T HA -0.004 4.346 4.350 0.000 0.000 0.265 273 T C 2.268 177.070 174.700 0.170 0.000 1.038 273 T CA 1.486 63.666 62.100 0.133 0.000 1.144 273 T CB -0.413 68.475 68.868 0.033 0.000 0.866 273 T HN 0.558 nan 8.240 nan 0.000 0.434 274 A N 1.987 124.879 122.820 0.120 0.000 1.933 274 A HA -0.118 4.202 4.320 0.000 0.000 0.218 274 A C 2.566 180.192 177.584 0.070 0.000 1.175 274 A CA 2.153 54.260 52.037 0.117 0.000 0.628 274 A CB -0.947 18.149 19.000 0.159 0.000 0.814 274 A HN 0.607 nan 8.150 nan 0.000 0.444 275 S N -1.139 114.568 115.700 0.011 0.000 2.419 275 S HA -0.135 4.335 4.470 0.000 0.000 0.233 275 S C 1.690 176.193 174.600 -0.161 0.000 1.016 275 S CA 1.419 59.553 58.200 -0.110 0.000 0.974 275 S CB -0.747 62.321 63.200 -0.220 0.000 0.786 275 S HN 0.440 nan 8.310 nan 0.000 0.492 276 F N 1.267 121.206 119.950 -0.019 0.000 2.187 276 F HA 0.112 4.639 4.527 0.000 0.000 0.295 276 F C 2.626 178.423 175.800 -0.005 0.000 1.091 276 F CA 0.779 58.771 58.000 -0.014 0.000 1.308 276 F CB -0.427 38.564 39.000 -0.016 0.000 1.030 276 F HN 0.060 nan 8.300 nan 0.000 0.487 277 V N 0.332 120.363 119.914 0.196 0.000 2.343 277 V HA -0.250 3.870 4.120 0.000 0.000 0.247 277 V C 2.414 178.541 176.094 0.056 0.000 1.051 277 V CA 1.753 64.120 62.300 0.112 0.000 1.036 277 V CB -0.826 31.054 31.823 0.095 0.000 0.654 277 V HN 0.361 nan 8.190 nan 0.000 0.451 278 V N -1.234 118.702 119.914 0.037 0.000 3.186 278 V HA -0.132 3.988 4.120 0.000 0.000 0.270 278 V C 1.775 177.867 176.094 -0.004 0.000 1.149 278 V CA 1.686 63.990 62.300 0.006 0.000 1.160 278 V CB -1.047 30.775 31.823 -0.002 0.000 0.758 278 V HN 0.684 nan 8.190 nan 0.000 0.516 279 E N 1.060 121.266 120.200 0.010 0.000 2.502 279 E HA 0.464 4.814 4.350 0.000 0.000 0.194 279 E C 0.823 177.429 176.600 0.010 0.000 1.062 279 E CA 0.614 57.018 56.400 0.007 0.000 0.867 279 E CB 0.307 30.020 29.700 0.021 0.000 0.888 279 E HN 0.827 nan 8.360 nan 0.000 0.510 280 A N 1.227 124.048 122.820 0.001 0.000 2.556 280 A HA 0.445 4.765 4.320 0.000 0.000 0.294 280 A C -1.067 176.471 177.584 -0.076 0.000 1.091 280 A CA -0.784 51.243 52.037 -0.017 0.000 0.704 280 A CB 1.496 20.502 19.000 0.010 0.000 1.300 280 A HN -0.008 nan 8.150 nan 0.000 0.406 281 K N 0.465 120.788 120.400 -0.127 0.000 2.298 281 K HA 0.512 4.832 4.320 0.000 0.000 0.280 281 K C 0.228 176.520 176.600 -0.514 0.000 1.032 281 K CA 1.085 57.184 56.287 -0.312 0.000 0.958 281 K CB 0.626 32.926 32.500 -0.334 0.000 0.978 281 K HN 2.146 nan 8.250 nan 0.000 0.472 282 G N 2.157 110.562 108.800 -0.658 0.000 2.906 282 G HA2 -0.172 3.788 3.960 0.000 0.000 0.686 282 G HA3 -0.172 3.788 3.960 0.000 0.000 0.686 282 G C 0.410 175.196 174.900 -0.191 0.000 1.170 282 G CA -0.654 44.103 45.100 -0.571 0.000 0.775 282 G HN 0.735 nan 8.290 nan 0.000 0.630 283 C N 0.493 119.738 119.300 -0.091 0.000 2.448 283 C HA 0.070 4.530 4.460 0.000 0.000 0.280 283 C C 2.297 177.327 174.990 0.066 0.000 1.398 283 C CA 1.526 60.548 59.018 0.006 0.000 1.774 283 C CB -0.720 27.048 27.740 0.047 0.000 1.888 283 C HN 0.757 nan 8.230 nan 0.000 0.519 284 Q N -0.975 118.884 119.800 0.098 0.000 2.189 284 Q HA 0.029 4.369 4.340 0.000 0.000 0.223 284 Q C 1.742 177.832 176.000 0.150 0.000 0.828 284 Q CA 0.203 56.104 55.803 0.162 0.000 0.967 284 Q CB 0.190 29.093 28.738 0.275 0.000 1.139 284 Q HN 0.548 nan 8.270 nan 0.000 0.497 285 T N 1.304 115.915 114.554 0.095 0.000 2.674 285 T HA -0.150 4.200 4.350 0.000 0.000 0.265 285 T C 1.214 175.964 174.700 0.085 0.000 1.039 285 T CA 1.205 63.357 62.100 0.087 0.000 1.150 285 T CB -0.132 68.766 68.868 0.050 0.000 0.864 285 T HN 0.277 nan 8.240 nan 0.000 0.427 286 N N 0.871 119.616 118.700 0.075 0.000 2.458 286 N HA 0.215 4.955 4.740 0.000 0.000 0.274 286 N C -0.800 174.759 175.510 0.081 0.000 1.242 286 N CA -0.191 52.910 53.050 0.084 0.000 0.904 286 N CB 0.004 38.554 38.487 0.106 0.000 1.206 286 N HN 0.317 nan 8.380 nan 0.000 0.510 287 L N 2.634 123.898 121.223 0.068 0.000 2.513 287 L HA 0.191 4.531 4.340 0.000 0.000 0.272 287 L C -1.901 174.945 176.870 -0.039 0.000 1.187 287 L CA -1.047 53.818 54.840 0.043 0.000 0.895 287 L CB 0.297 42.396 42.059 0.067 0.000 1.147 287 L HN 0.123 nan 8.230 nan 0.000 0.483 288 P HA 0.252 nan 4.420 nan 0.000 0.285 288 P C -0.631 176.550 177.300 -0.199 0.000 1.269 288 P CA -0.669 62.226 63.100 -0.341 0.000 0.844 288 P CB 1.244 32.444 31.700 -0.832 0.000 1.094 289 T N -2.315 112.125 114.554 -0.191 0.000 2.813 289 T HA 0.009 4.359 4.350 0.000 0.000 0.297 289 T C 1.136 175.821 174.700 -0.026 0.000 1.036 289 T CA -0.597 61.468 62.100 -0.058 0.000 1.044 289 T CB 0.248 69.094 68.868 -0.035 0.000 0.993 289 T HN 0.536 nan 8.240 nan 0.000 0.535 290 W N 1.356 122.596 121.300 -0.100 0.000 2.338 290 W HA -0.172 4.488 4.660 -0.000 0.000 0.304 290 W C 1.048 177.518 176.519 -0.081 0.000 1.212 290 W CA 1.924 59.220 57.345 -0.081 0.000 1.264 290 W CB -0.490 28.943 29.460 -0.046 0.000 1.142 290 W HN 0.749 nan 8.180 nan 0.000 0.512 291 D N 0.387 120.843 120.400 0.092 0.000 2.097 291 D HA -0.193 4.447 4.640 0.000 0.000 0.195 291 D C 2.123 178.360 176.300 -0.106 0.000 0.989 291 D CA 1.528 55.528 54.000 0.001 0.000 0.827 291 D CB -0.420 40.412 40.800 0.054 0.000 0.966 291 D HN 0.092 nan 8.370 nan 0.000 0.456 292 K N 0.541 120.853 120.400 -0.147 0.000 2.097 292 K HA -0.057 4.263 4.320 0.000 0.000 0.206 292 K C 2.238 178.756 176.600 -0.136 0.000 1.049 292 K CA 0.364 56.536 56.287 -0.191 0.000 0.933 292 K CB -0.577 31.657 32.500 -0.443 0.000 0.717 292 K HN 0.123 nan 8.250 nan 0.000 0.442 293 V N 1.051 120.814 119.914 -0.252 0.000 2.358 293 V HA -0.170 3.950 4.120 0.000 0.000 0.246 293 V C 2.486 178.458 176.094 -0.203 0.000 1.047 293 V CA 1.176 63.402 62.300 -0.125 0.000 1.035 293 V CB -0.254 31.398 31.823 -0.285 0.000 0.658 293 V HN -0.026 nan 8.190 nan 0.000 0.452 294 V N -0.012 119.659 119.914 -0.404 0.000 2.307 294 V HA -0.279 3.841 4.120 0.000 0.000 0.245 294 V C 2.454 178.446 176.094 -0.171 0.000 1.045 294 V CA 2.324 64.393 62.300 -0.385 0.000 1.024 294 V CB -0.517 31.019 31.823 -0.479 0.000 0.651 294 V HN 0.690 nan 8.190 nan 0.000 0.449 295 E N 0.430 120.571 120.200 -0.098 0.000 2.070 295 E HA -0.322 4.028 4.350 0.000 0.000 0.197 295 E C 2.427 179.028 176.600 0.003 0.000 1.004 295 E CA 1.938 58.322 56.400 -0.026 0.000 0.805 295 E CB -0.189 29.515 29.700 0.007 0.000 0.744 295 E HN 0.475 nan 8.360 nan 0.000 0.451 296 R N 0.375 120.908 120.500 0.054 0.000 2.091 296 R HA -0.141 4.199 4.340 0.000 0.000 0.238 296 R C 2.636 178.926 176.300 -0.017 0.000 1.136 296 R CA 1.378 57.498 56.100 0.033 0.000 0.959 296 R CB -0.358 29.982 30.300 0.067 0.000 0.856 296 R HN 0.324 nan 8.270 nan 0.000 0.437 297 L N 0.792 121.984 121.223 -0.052 0.000 2.012 297 L HA -0.206 4.134 4.340 0.000 0.000 0.210 297 L C 1.872 178.732 176.870 -0.015 0.000 1.073 297 L CA 1.849 56.650 54.840 -0.066 0.000 0.748 297 L CB -0.254 41.715 42.059 -0.150 0.000 0.891 297 L HN 0.376 nan 8.230 nan 0.000 0.431 298 E N -0.529 119.649 120.200 -0.037 0.000 2.204 298 E HA -0.272 4.078 4.350 0.000 0.000 0.194 298 E C 1.976 178.573 176.600 -0.005 0.000 0.989 298 E CA 0.731 57.117 56.400 -0.023 0.000 0.824 298 E CB -0.018 29.661 29.700 -0.034 0.000 0.756 298 E HN 0.387 nan 8.360 nan 0.000 0.477 299 K N 0.547 120.949 120.400 0.004 0.000 2.209 299 K HA -0.140 4.180 4.320 0.000 0.000 0.204 299 K C 1.175 177.790 176.600 0.026 0.000 1.048 299 K CA 0.804 57.096 56.287 0.008 0.000 0.940 299 K CB 0.054 32.558 32.500 0.006 0.000 0.729 299 K HN 0.101 nan 8.250 nan 0.000 0.451 300 H N -0.434 118.603 119.070 -0.054 0.000 2.277 300 H HA 0.240 4.796 4.556 0.000 0.000 0.301 300 H C -0.108 175.192 175.328 -0.046 0.000 1.655 300 H CA 0.598 56.615 56.048 -0.052 0.000 1.483 300 H CB 0.544 30.270 29.762 -0.060 0.000 1.741 300 H HN 0.072 nan 8.280 nan 0.000 0.712 301 R N 0.000 120.325 120.500 -0.291 0.000 2.786 301 R HA 0.000 4.340 4.340 0.000 0.000 0.208 301 R CA 0.000 55.998 56.100 -0.170 0.000 0.921 301 R CB 0.000 30.280 30.300 -0.033 0.000 0.687 301 R HN 0.000 nan 8.270 nan 0.000 0.535